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

C17H19N5O — CID 89471082

IUPAC3-anilino-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1
InChIInChI=1S/C17H19N5O/c18-10-12-6-4-5-9-15(12)22-11-14(16(19)23)17(21-22)20-13-7-2-1-3-8-13/h1-3,7-8,11-12,15H,4-6,9H2,(H2,19,23)(H,20,21)/t12-,15+/m1/s1
InChIKeyDLZJFUWJIGTHDZ-DOMZBBRYSA-N
MW309.37 g/mol
LogP2.98
Rot. Bonds4

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

3-anilino-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide (PubChem CID 89471082) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-anilino-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
PubChem CID89471082
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name3-anilino-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1
InChIInChI=1S/C17H19N5O/c18-10-12-6-4-5-9-15(12)22-11-14(16(19)23)17(21-22)20-13-7-2-1-3-8-13/h1-3,7-8,11-12,15H,4-6,9H2,(H2,19,23)(H,20,21)/t12-,15+/m1/s1
InChIKeyDLZJFUWJIGTHDZ-DOMZBBRYSA-N
XLogP2.98
TPSA96.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide (CID 89471082) is 3-anilino-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide is N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1.
What is the InChIKey of 3-anilino-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
The InChIKey is DLZJFUWJIGTHDZ-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H19N5O/c18-10-12-6-4-5-9-15(12)22-11-14(16(19)23)17(21-22)20-13-7-2-1-3-8-13/h1-3,7-8,11-12,15H,4-6,9H2,(H2,19,23)(H,20,21)/t12-,15+/m1/s1.
What are the key properties of 3-anilino-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
3-anilino-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide has a molecular weight of 309.37 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 89471082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).