1-[5-(4-bromophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;4-[5-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrazol-4-yl]pyrimidine;1-[5-(4-isocyanophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;methane;1-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]piperazine

C77H87BrClF3N22 — CID 158097967

IUPAC1-[5-(4-bromophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;4-[5-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrazol-4-yl]pyrimidine;1-[5-(4-isocyanophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;methane;1-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]piperazine
SMILESBrc1ccc(-c2[nH]nc(N3CCNCC3)c2-c2ccncc2)cc1.C.C.C.C.Clc1ccc(-c2[nH]nc(N3CCNCC3)c2-c2ccncn2)cc1.FC(F)(F)c1ccc(-c2[nH]nc(N3CCNCC3)c2-c2ccncc2)cc1.[C-]#[N+]c1ccc(-c2[nH]nc(N3CCNCC3)c2-c2ccncc2)cc1
InChIInChI=1S/C19H18F3N5.C19H18N6.C18H18BrN5.C17H17ClN6.4CH4/c20-19(21,22)15-3-1-14(2-4-15)17-16(13-5-7-23-8-6-13)18(26-25-17)27-11-9-24-10-12-27;1-20-16-4-2-15(3-5-16)18-17(14-6-8-21-9-7-14)19(24-23-18)25-12-10-22-11-13-25;19-15-3-1-14(2-4-15)17-16(13-5-7-20-8-6-13)18(23-22-17)24-11-9-21-10-12-24;18-13-3-1-12(2-4-13)16-15(14-5-6-20-11-21-14)17(23-22-16)24-9-7-19-8-10-24;;;;/h1-8,24H,9-12H2,(H,25,26);2-9,22H,10-13H2,(H,23,24);1-8,21H,9-12H2,(H,22,23);1-6,11,19H,7-10H2,(H,22,23);4*1H4
InChIKeyFOWYGTLMRMVZFD-UHFFFAOYSA-N
MW1493.05 g/mol
LogP15.12
Rot. Bonds12

About 1-[5-(4-bromophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;4-[5-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrazol-4-yl]pyrimidine;1-[5-(4-isocyanophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;methane;1-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]piperazine

1-[5-(4-bromophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;4-[5-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrazol-4-yl]pyrimidine;1-[5-(4-isocyanophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;methane;1-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]piperazine (PubChem CID 158097967) has the molecular formula C77H87BrClF3N22 and a molecular weight of 1493.05 g/mol. Its IUPAC name is 1-[5-(4-bromophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;4-[5-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrazol-4-yl]pyrimidine;1-[5-(4-isocyanophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;methane;1-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]piperazine.

Molecular Properties

Compound Name1-[5-(4-bromophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;4-[5-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrazol-4-yl]pyrimidine;1-[5-(4-isocyanophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;methane;1-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]piperazine
PubChem CID158097967
Molecular FormulaC77H87BrClF3N22
Molecular Weight1493.05 g/mol
Exact Mass1490.63
IUPAC Name1-[5-(4-bromophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;4-[5-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrazol-4-yl]pyrimidine;1-[5-(4-isocyanophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;methane;1-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]piperazine
SMILESBrc1ccc(-c2[nH]nc(N3CCNCC3)c2-c2ccncc2)cc1.C.C.C.C.Clc1ccc(-c2[nH]nc(N3CCNCC3)c2-c2ccncn2)cc1.FC(F)(F)c1ccc(-c2[nH]nc(N3CCNCC3)c2-c2ccncc2)cc1.[C-]#[N+]c1ccc(-c2[nH]nc(N3CCNCC3)c2-c2ccncc2)cc1
InChIInChI=1S/C19H18F3N5.C19H18N6.C18H18BrN5.C17H17ClN6.4CH4/c20-19(21,22)15-3-1-14(2-4-15)17-16(13-5-7-23-8-6-13)18(26-25-17)27-11-9-24-10-12-27;1-20-16-4-2-15(3-5-16)18-17(14-6-8-21-9-7-14)19(24-23-18)25-12-10-22-11-13-25;19-15-3-1-14(2-4-15)17-16(13-5-7-20-8-6-13)18(23-22-17)24-11-9-21-10-12-24;18-13-3-1-12(2-4-13)16-15(14-5-6-20-11-21-14)17(23-22-16)24-9-7-19-8-10-24;;;;/h1-8,24H,9-12H2,(H,25,26);2-9,22H,10-13H2,(H,23,24);1-8,21H,9-12H2,(H,22,23);1-6,11,19H,7-10H2,(H,22,23);4*1H4
InChIKeyFOWYGTLMRMVZFD-UHFFFAOYSA-N
XLogP15.12
TPSA244.61 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001493.05
LogP ≤ 515.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-[5-(4-bromophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;4-[5-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrazol-4-yl]pyrimidine;1-[5-(4-isocyanophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;methane;1-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]piperazine with MolForge

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Related Compounds

3-[6-[3-(3-bromophenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-fluoro-6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(4-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen
CID 157567474
1-[5-(4-bromophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;4-[5-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrazol-4-yl]pyrimidine;1-[5-(4-ethynylphenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;1-[5-(4-isocyanophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;1-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]piperazine
CID 158481320
5-bromo-3-[6-[(2S)-2-(2-methylpropyl)piperidin-4-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2-methylphenyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2R)-2-methylpiperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen
CID 159568630
3-[6-[(3S)-3-benzylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-chloro-6-(3-propylpiperazin-1-yl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine
CID 159943426
N-[6-(2-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine;N-[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine;N-[6-pyridin-2-yl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine;N-[6-pyridin-4-yl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine
CID 159962335
N-[4-(2-chlorophenyl)-6-pyridin-2-ylpyrimidin-2-yl]-7-methyl-1H-indazol-3-amine;N-[4-[4-chloro-2-(trifluoromethyl)phenyl]-6-pyridin-3-ylpyrimidin-2-yl]-1H-indazol-3-amine;N-[4-(2-isocyanophenyl)-6-pyridin-3-ylpyrimidin-2-yl]-1H-indazol-3-amine;N-[4-pyridin-4-yl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1H-indazol-3-amine
CID 160338300
(3S,4R)-1-[5-chloro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-amine;(3R,4S)-1-[5-chloro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-amine;3-[6-[3-(1,1-difluoro-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2-fluoropropan-2-yl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 161630526
1-[5-(4-bromophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;4-[5-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrazol-4-yl]pyrimidine;1-[5-(4-isocyanophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;1-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]piperazine
CID 161831684
CID 163625110
CID 163625110
5-(4-chlorophenyl)-4-pyridin-4-yl-N-pyrrolidin-3-yl-1H-pyrazol-3-amine;1-[5-(4-ethynylphenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;N-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperidin-4-amine;5-(4-fluorophenyl)-4-pyridin-4-yl-N-pyrrolidin-3-yl-1H-pyrazol-3-amine
CID 157365716
bis(4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-ethylpyrimidine);1-[2-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]ethyl]piperazine;2-ethyl-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]pyrimidine;methane
CID 157452173
4-N-[1-(4-bromo-2-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;4-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;4-N-[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;4-N-[1-(2-chlorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine
CID 157980767

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;4-[5-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrazol-4-yl]pyrimidine;1-[5-(4-isocyanophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;methane;1-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]piperazine?
The IUPAC name of 1-[5-(4-bromophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;4-[5-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrazol-4-yl]pyrimidine;1-[5-(4-isocyanophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;methane;1-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]piperazine (CID 158097967) is 1-[5-(4-bromophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;4-[5-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrazol-4-yl]pyrimidine;1-[5-(4-isocyanophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;methane;1-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]piperazine.
What is the SMILES notation for 1-[5-(4-bromophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;4-[5-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrazol-4-yl]pyrimidine;1-[5-(4-isocyanophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;methane;1-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]piperazine?
The canonical SMILES for 1-[5-(4-bromophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;4-[5-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrazol-4-yl]pyrimidine;1-[5-(4-isocyanophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;methane;1-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]piperazine is Brc1ccc(-c2[nH]nc(N3CCNCC3)c2-c2ccncc2)cc1.C.C.C.C.Clc1ccc(-c2[nH]nc(N3CCNCC3)c2-c2ccncn2)cc1.FC(F)(F)c1ccc(-c2[nH]nc(N3CCNCC3)c2-c2ccncc2)cc1.[C-]#[N+]c1ccc(-c2[nH]nc(N3CCNCC3)c2-c2ccncc2)cc1.
What is the InChIKey of 1-[5-(4-bromophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;4-[5-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrazol-4-yl]pyrimidine;1-[5-(4-isocyanophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;methane;1-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]piperazine?
The InChIKey is FOWYGTLMRMVZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5.C19H18N6.C18H18BrN5.C17H17ClN6.4CH4/c20-19(21,22)15-3-1-14(2-4-15)17-16(13-5-7-23-8-6-13)18(26-25-17)27-11-9-24-10-12-27;1-20-16-4-2-15(3-5-16)18-17(14-6-8-21-9-7-14)19(24-23-18)25-12-10-22-11-13-25;19-15-3-1-14(2-4-15)17-16(13-5-7-20-8-6-13)18(23-22-17)24-11-9-21-10-12-24;18-13-3-1-12(2-4-13)16-15(14-5-6-20-11-21-14)17(23-22-16)24-9-7-19-8-10-24;;;;/h1-8,24H,9-12H2,(H,25,26);2-9,22H,10-13H2,(H,23,24);1-8,21H,9-12H2,(H,22,23);1-6,11,19H,7-10H2,(H,22,23);4*1H4.
What are the key properties of 1-[5-(4-bromophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;4-[5-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrazol-4-yl]pyrimidine;1-[5-(4-isocyanophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;methane;1-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]piperazine?
1-[5-(4-bromophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;4-[5-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrazol-4-yl]pyrimidine;1-[5-(4-isocyanophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;methane;1-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]piperazine has a molecular weight of 1493.05 g/mol, XLogP of 15.12, 12 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;4-[5-(4-chlorophenyl)-3-piperazin-1-yl-1H-pyrazol-4-yl]pyrimidine;1-[5-(4-isocyanophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine;methane;1-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]piperazine is sourced from PubChem (CID 158097967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).