3-[(6-chloroquinolin-3-yl)amino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide

C20H19ClN6O — CID 89470767

IUPAC3-[(6-chloroquinolin-3-yl)amino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2cnc3ccc(Cl)cc3c2)n1
InChIInChI=1S/C20H19ClN6O/c21-14-5-6-17-13(7-14)8-15(10-24-17)25-20-16(19(23)28)11-27(26-20)18-4-2-1-3-12(18)9-22/h5-8,10-12,18H,1-4H2,(H2,23,28)(H,25,26)/t12-,18+/m1/s1
InChIKeyBQTQRHCOELZPLQ-XIKOKIGWSA-N
MW394.87 g/mol
LogP4.18
Rot. Bonds4

About 3-[(6-chloroquinolin-3-yl)amino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide

3-[(6-chloroquinolin-3-yl)amino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide (PubChem CID 89470767) has the molecular formula C20H19ClN6O and a molecular weight of 394.87 g/mol. Its IUPAC name is 3-[(6-chloroquinolin-3-yl)amino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(6-chloroquinolin-3-yl)amino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
PubChem CID89470767
Molecular FormulaC20H19ClN6O
Molecular Weight394.87 g/mol
Exact Mass394.13
IUPAC Name3-[(6-chloroquinolin-3-yl)amino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2cnc3ccc(Cl)cc3c2)n1
InChIInChI=1S/C20H19ClN6O/c21-14-5-6-17-13(7-14)8-15(10-24-17)25-20-16(19(23)28)11-27(26-20)18-4-2-1-3-12(18)9-22/h5-8,10-12,18H,1-4H2,(H2,23,28)(H,25,26)/t12-,18+/m1/s1
InChIKeyBQTQRHCOELZPLQ-XIKOKIGWSA-N
XLogP4.18
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.87
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloroquinolin-3-yl)amino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-[(6-chloroquinolin-3-yl)amino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide (CID 89470767) is 3-[(6-chloroquinolin-3-yl)amino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(6-chloroquinolin-3-yl)amino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[(6-chloroquinolin-3-yl)amino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide is N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2cnc3ccc(Cl)cc3c2)n1.
What is the InChIKey of 3-[(6-chloroquinolin-3-yl)amino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
The InChIKey is BQTQRHCOELZPLQ-XIKOKIGWSA-N. The full InChI is InChI=1S/C20H19ClN6O/c21-14-5-6-17-13(7-14)8-15(10-24-17)25-20-16(19(23)28)11-27(26-20)18-4-2-1-3-12(18)9-22/h5-8,10-12,18H,1-4H2,(H2,23,28)(H,25,26)/t12-,18+/m1/s1.
What are the key properties of 3-[(6-chloroquinolin-3-yl)amino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
3-[(6-chloroquinolin-3-yl)amino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide has a molecular weight of 394.87 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloroquinolin-3-yl)amino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 89470767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).