1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]pyrazole-4-carbonitrile

C23H18F2N10O — CID 167435897

IUPAC1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]pyrazole-4-carbonitrile
SMILESN#Cc1cc(F)cc([C@@H]2CC=NN2C(=O)N2CCN(c3ncc(F)c(-n4cc(C#N)cn4)n3)CC2)c1
InChIInChI=1S/C23H18F2N10O/c24-18-8-15(10-26)7-17(9-18)20-1-2-29-35(20)23(36)33-5-3-32(4-6-33)22-28-13-19(25)21(31-22)34-14-16(11-27)12-30-34/h2,7-9,12-14,20H,1,3-6H2/t20-/m0/s1
InChIKeyQYSNPTGCQHSRKY-FQEVSTJZSA-N
MW488.46 g/mol
LogP2.36
Rot. Bonds3

About 1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]pyrazole-4-carbonitrile

1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]pyrazole-4-carbonitrile (PubChem CID 167435897) has the molecular formula C23H18F2N10O and a molecular weight of 488.46 g/mol. Its IUPAC name is 1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]pyrazole-4-carbonitrile
PubChem CID167435897
Molecular FormulaC23H18F2N10O
Molecular Weight488.46 g/mol
Exact Mass488.16
IUPAC Name1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]pyrazole-4-carbonitrile
SMILESN#Cc1cc(F)cc([C@@H]2CC=NN2C(=O)N2CCN(c3ncc(F)c(-n4cc(C#N)cn4)n3)CC2)c1
InChIInChI=1S/C23H18F2N10O/c24-18-8-15(10-26)7-17(9-18)20-1-2-29-35(20)23(36)33-5-3-32(4-6-33)22-28-13-19(25)21(31-22)34-14-16(11-27)12-30-34/h2,7-9,12-14,20H,1,3-6H2/t20-/m0/s1
InChIKeyQYSNPTGCQHSRKY-FQEVSTJZSA-N
XLogP2.36
TPSA130.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]pyrazole-4-carbonitrile with MolForge

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Related Compounds

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
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-(3-isocyanopyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile
CID 168824059
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-[(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
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-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 166859176
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
1-[5-fluoro-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperazin-1-yl]pyrimidin-4-yl]pyrazole-4-carboxamide
CID 166859661
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
azetidin-1-yl-[2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]methanone
CID 166860427
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]pyrazole-4-carbonitrile?
The IUPAC name of 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) is 1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]pyrazole-4-carbonitrile is N#Cc1cc(F)cc([C@@H]2CC=NN2C(=O)N2CCN(c3ncc(F)c(-n4cc(C#N)cn4)n3)CC2)c1.
What is the InChIKey of 1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]pyrazole-4-carbonitrile?
The InChIKey is QYSNPTGCQHSRKY-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H18F2N10O/c24-18-8-15(10-26)7-17(9-18)20-1-2-29-35(20)23(36)33-5-3-32(4-6-33)22-28-13-19(25)21(31-22)34-14-16(11-27)12-30-34/h2,7-9,12-14,20H,1,3-6H2/t20-/m0/s1.
What are the key properties of 1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]pyrazole-4-carbonitrile?
1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]pyrazole-4-carbonitrile has a molecular weight of 488.46 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]pyrazole-4-carbonitrile is sourced from PubChem (CID 167435897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).