3-(4-chloroanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide

C17H18ClN5O — CID 90367222

IUPAC3-(4-chloroanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H18ClN5O/c18-12-5-7-13(8-6-12)21-17-14(16(20)24)10-23(22-17)15-4-2-1-3-11(15)9-19/h5-8,10-11,15H,1-4H2,(H2,20,24)(H,21,22)/t11-,15+/m1/s1
InChIKeyFDFKJKSJHDCVKZ-ABAIWWIYSA-N
MW343.82 g/mol
LogP3.63
Rot. Bonds4

About 3-(4-chloroanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide

3-(4-chloroanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide (PubChem CID 90367222) has the molecular formula C17H18ClN5O and a molecular weight of 343.82 g/mol. Its IUPAC name is 3-(4-chloroanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chloroanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
PubChem CID90367222
Molecular FormulaC17H18ClN5O
Molecular Weight343.82 g/mol
Exact Mass343.12
IUPAC Name3-(4-chloroanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H18ClN5O/c18-12-5-7-13(8-6-12)21-17-14(16(20)24)10-23(22-17)15-4-2-1-3-11(15)9-19/h5-8,10-11,15H,1-4H2,(H2,20,24)(H,21,22)/t11-,15+/m1/s1
InChIKeyFDFKJKSJHDCVKZ-ABAIWWIYSA-N
XLogP3.63
TPSA96.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.82
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chloroanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471114
3-anilino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471136
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide
CID 89471556
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide
CID 90367281
3-(3-chloro-4-cyanoanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 137642404
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-[methyl-(3-methyloxetan-3-yl)amino]cyclohexyl]pyrazole-4-carboxamide
CID 137655441
3-anilino-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
CID 89471082
1-[4-(Cyanomethyl)-1-(3-fluorophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534524
1-[4-(Cyanomethyl)-1-(4-cyanophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71538758
1-[4-(Cyanomethyl)-1-(cyclopropylcarbonyl)piperidin-4-yl]-3-(phenylamino)-1H-pyrazole-4-carboxamide
CID 86729415
1-[1-(Cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89462070
3-Anilino-1-[4-(cyanomethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 89462078

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-chloroanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide (CID 90367222) is 3-(4-chloroanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-chloroanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-chloroanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide is N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 3-(4-chloroanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
The InChIKey is FDFKJKSJHDCVKZ-ABAIWWIYSA-N. The full InChI is InChI=1S/C17H18ClN5O/c18-12-5-7-13(8-6-12)21-17-14(16(20)24)10-23(22-17)15-4-2-1-3-11(15)9-19/h5-8,10-11,15H,1-4H2,(H2,20,24)(H,21,22)/t11-,15+/m1/s1.
What are the key properties of 3-(4-chloroanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
3-(4-chloroanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide has a molecular weight of 343.82 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 90367222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).