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

C69H77Cl3FN17 — CID 157452173

IUPACbis(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
SMILESC.C.C.C.CCc1nccc(-c2cn[nH]c2-c2ccc(Cl)cc2)n1.CCc1nccc(-c2cn[nH]c2-c2ccc(Cl)cc2)n1.CCc1nccc(-c2cn[nH]c2-c2ccc(F)cc2)n1.Clc1ccc(-c2n[nH]c(CCN3CCNCC3)c2-c2ccncc2)cc1
InChIInChI=1S/C20H22ClN5.2C15H13ClN4.C15H13FN4.4CH4/c21-17-3-1-16(2-4-17)20-19(15-5-8-22-9-6-15)18(24-25-20)7-12-26-13-10-23-11-14-26;3*1-2-14-17-8-7-13(19-14)12-9-18-20-15(12)10-3-5-11(16)6-4-10;;;;/h1-6,8-9,23H,7,10-14H2,(H,24,25);3*3-9H,2H2,1H3,(H,18,20);4*1H4
InChIKeyBSXSTZGPTQWVKE-UHFFFAOYSA-N
MW1269.85 g/mol
LogP16.52
Rot. Bonds14

About 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

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 (PubChem CID 157452173) has the molecular formula C69H77Cl3FN17 and a molecular weight of 1269.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID157452173
Molecular FormulaC69H77Cl3FN17
Molecular Weight1269.85 g/mol
Exact Mass1267.56
IUPAC Namebis(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
SMILESC.C.C.C.CCc1nccc(-c2cn[nH]c2-c2ccc(Cl)cc2)n1.CCc1nccc(-c2cn[nH]c2-c2ccc(Cl)cc2)n1.CCc1nccc(-c2cn[nH]c2-c2ccc(F)cc2)n1.Clc1ccc(-c2n[nH]c(CCN3CCNCC3)c2-c2ccncc2)cc1
InChIInChI=1S/C20H22ClN5.2C15H13ClN4.C15H13FN4.4CH4/c21-17-3-1-16(2-4-17)20-19(15-5-8-22-9-6-15)18(24-25-20)7-12-26-13-10-23-11-14-26;3*1-2-14-17-8-7-13(19-14)12-9-18-20-15(12)10-3-5-11(16)6-4-10;;;;/h1-6,8-9,23H,7,10-14H2,(H,24,25);3*3-9H,2H2,1H3,(H,18,20);4*1H4
InChIKeyBSXSTZGPTQWVKE-UHFFFAOYSA-N
XLogP16.52
TPSA220.22 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001269.85
LogP ≤ 516.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

5-(4-{4-[5-(4-chloropyridine-2-yl)-1H-[1,2,4]triazole-3-yl]-piperidine-1-ylmethyl}-phenyl)-2-cyclopropyl-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 68751845
5-(4-{4-[5-(4-chloropyridine-2-yl)-1H-[1,2,4]triazole-3-yl]-piperidine-1-ylmethyl}-phenyl) 6-(2,4-difluorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 68753925
5-[4-[[4-[3-(4-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-(2,4-difluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine
CID 91094403
4-[6-[2-[(2-chloroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,5-difluoro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 132035490
N-[3-[2-[1-[[2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluoroanilino]ethyl-methylamino]methyl]-5-[5-(propan-2-ylamino)-3-pyridinyl]pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 137246347
6-[2-(2-chloro-6-fluorophenyl)-3-pyridinyl]-8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-N-(1-methylpyrazol-3-yl)quinazolin-4-amine
CID 139453639
N-(1-cyclohexylethenyl)-5-[(E,4E)-4-[2-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]propyl-methylamino]-5-[7-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylidenepyrazol-3-ylidene]but-2-en-2-yl]pyridin-3-amine;ethane
CID 145248875
5-chloro-N-[1-[[5-[2,4-difluoro-3-[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]methyl]piperidin-3-yl]-4-(1H-indol-3-yl)pyrimidin-2-amine
CID 156334013
2-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]propan-2-amine;N-methyl-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;N-phenyl-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine
CID 157150461
7-chloro-5-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;2-(4-fluoro-2-methyl-3H-inden-1-yl)ethanamine;N-[2-(4-fluoro-2-methyl-3H-inden-1-yl)ethyl]-5-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 157225370
N-[2-(2-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[2-(2-chlorophenyl)-6-methylpyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;N-[5-ethyl-6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;N-[6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine
CID 157337387
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-chloro-5-(trifluoromethyl)pyridine
CID 157425219

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.C.CCc1nccc(-c2cn[nH]c2-c2ccc(Cl)cc2)n1.CCc1nccc(-c2cn[nH]c2-c2ccc(Cl)cc2)n1.CCc1nccc(-c2cn[nH]c2-c2ccc(F)cc2)n1.Clc1ccc(-c2n[nH]c(CCN3CCNCC3)c2-c2ccncc2)cc1.
What is the InChIKey of 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?
The InChIKey is BSXSTZGPTQWVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5.2C15H13ClN4.C15H13FN4.4CH4/c21-17-3-1-16(2-4-17)20-19(15-5-8-22-9-6-15)18(24-25-20)7-12-26-13-10-23-11-14-26;3*1-2-14-17-8-7-13(19-14)12-9-18-20-15(12)10-3-5-11(16)6-4-10;;;;/h1-6,8-9,23H,7,10-14H2,(H,24,25);3*3-9H,2H2,1H3,(H,18,20);4*1H4.
What are the key properties of 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?
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 has a molecular weight of 1269.85 g/mol, XLogP of 16.52, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157452173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).