3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-cyclopropyl-4-hydroxycyclohexyl]pyrazole-4-carboxamide

C20H22ClN5O2 — CID 89470814

IUPAC3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-cyclopropyl-4-hydroxycyclohexyl]pyrazole-4-carboxamide
SMILESN#C[C@H]1C[C@](O)(C2CC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C20H22ClN5O2/c21-14-3-5-15(6-4-14)24-19-16(18(23)27)11-26(25-19)17-7-8-20(28,13-1-2-13)9-12(17)10-22/h3-6,11-13,17,28H,1-2,7-9H2,(H2,23,27)(H,24,25)/t12-,17+,20+/m1/s1
InChIKeyYEFJIQZFKRWDOQ-ZINOCKGTSA-N
MW399.88 g/mol
LogP3.38
Rot. Bonds5

About 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-cyclopropyl-4-hydroxycyclohexyl]pyrazole-4-carboxamide

3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-cyclopropyl-4-hydroxycyclohexyl]pyrazole-4-carboxamide (PubChem CID 89470814) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-cyclopropyl-4-hydroxycyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-cyclopropyl-4-hydroxycyclohexyl]pyrazole-4-carboxamide
PubChem CID89470814
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-cyclopropyl-4-hydroxycyclohexyl]pyrazole-4-carboxamide
SMILESN#C[C@H]1C[C@](O)(C2CC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C20H22ClN5O2/c21-14-3-5-15(6-4-14)24-19-16(18(23)27)11-26(25-19)17-7-8-20(28,13-1-2-13)9-12(17)10-22/h3-6,11-13,17,28H,1-2,7-9H2,(H2,23,27)(H,24,25)/t12-,17+,20+/m1/s1
InChIKeyYEFJIQZFKRWDOQ-ZINOCKGTSA-N
XLogP3.38
TPSA116.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-cyclopropyl-4-hydroxycyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-cyclopropyl-4-hydroxycyclohexyl]pyrazole-4-carboxamide (CID 89470814) is 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-cyclopropyl-4-hydroxycyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-cyclopropyl-4-hydroxycyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-cyclopropyl-4-hydroxycyclohexyl]pyrazole-4-carboxamide is N#C[C@H]1C[C@](O)(C2CC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-cyclopropyl-4-hydroxycyclohexyl]pyrazole-4-carboxamide?
The InChIKey is YEFJIQZFKRWDOQ-ZINOCKGTSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c21-14-3-5-15(6-4-14)24-19-16(18(23)27)11-26(25-19)17-7-8-20(28,13-1-2-13)9-12(17)10-22/h3-6,11-13,17,28H,1-2,7-9H2,(H2,23,27)(H,24,25)/t12-,17+,20+/m1/s1.
What are the key properties of 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-cyclopropyl-4-hydroxycyclohexyl]pyrazole-4-carboxamide?
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-cyclopropyl-4-hydroxycyclohexyl]pyrazole-4-carboxamide has a molecular weight of 399.88 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-cyclopropyl-4-hydroxycyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 89470814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).