3-[2-[4-[4-(3-chloro-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile

C21H17ClF2N10O — CID 175393860

IUPAC3-[2-[4-[4-(3-chloro-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(C2CC=NN2C(=O)N2CCN(c3ncc(F)c(-n4cnc(Cl)n4)n3)CC2)c1
InChIInChI=1S/C21H17ClF2N10O/c22-19-27-12-33(30-19)18-16(24)11-26-20(29-18)31-3-5-32(6-4-31)21(35)34-17(1-2-28-34)14-7-13(10-25)8-15(23)9-14/h2,7-9,11-12,17H,1,3-6H2
InChIKeyVHMKLTAZOYQRND-UHFFFAOYSA-N
MW498.89 g/mol
LogP2.54
Rot. Bonds3

About 3-[2-[4-[4-(3-chloro-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile

3-[2-[4-[4-(3-chloro-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile (PubChem CID 175393860) has the molecular formula C21H17ClF2N10O and a molecular weight of 498.89 g/mol. Its IUPAC name is 3-[2-[4-[4-(3-chloro-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[2-[4-[4-(3-chloro-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
PubChem CID175393860
Molecular FormulaC21H17ClF2N10O
Molecular Weight498.89 g/mol
Exact Mass498.12
IUPAC Name3-[2-[4-[4-(3-chloro-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(C2CC=NN2C(=O)N2CCN(c3ncc(F)c(-n4cnc(Cl)n4)n3)CC2)c1
InChIInChI=1S/C21H17ClF2N10O/c22-19-27-12-33(30-19)18-16(24)11-26-20(29-18)31-3-5-32(6-4-31)21(35)34-17(1-2-28-34)14-7-13(10-25)8-15(23)9-14/h2,7-9,11-12,17H,1,3-6H2
InChIKeyVHMKLTAZOYQRND-UHFFFAOYSA-N
XLogP2.54
TPSA119.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.89
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]pyrazole-4-carbonitrile
CID 167435897
3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(3-isocyanopyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile
CID 168824059
3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(5-methylpyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile
CID 166859392
3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile
CID 163486155
N'-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-hydrazinylideneethanimidamide
CID 168824081
3-[(3S)-2-[4-[4-(2-ethyl-1,2,4-triazol-3-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 166859408
1-[2-[4-[(3S)-3-(3-cyanophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]pyrazole-4-carboxamide
CID 166859812
3-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-1-ethanimidoyl-1-ethylurea
CID 166859404
3-[(3S)-2-[4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 166859176
3-[(3S)-2-[4-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-3,5-difluoro-2-pyridinyl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 166859233
N-[1-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 166859153
N-[1-[2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 168824023

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[4-(3-chloro-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[2-[4-[4-(3-chloro-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile (CID 175393860) is 3-[2-[4-[4-(3-chloro-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[2-[4-[4-(3-chloro-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[2-[4-[4-(3-chloro-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile is N#Cc1cc(F)cc(C2CC=NN2C(=O)N2CCN(c3ncc(F)c(-n4cnc(Cl)n4)n3)CC2)c1.
What is the InChIKey of 3-[2-[4-[4-(3-chloro-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile?
The InChIKey is VHMKLTAZOYQRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N10O/c22-19-27-12-33(30-19)18-16(24)11-26-20(29-18)31-3-5-32(6-4-31)21(35)34-17(1-2-28-34)14-7-13(10-25)8-15(23)9-14/h2,7-9,11-12,17H,1,3-6H2.
What are the key properties of 3-[2-[4-[4-(3-chloro-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile?
3-[2-[4-[4-(3-chloro-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile has a molecular weight of 498.89 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[4-(3-chloro-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 175393860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).