3-anilino-1-(6-cyanocyclohex-3-en-1-yl)pyrazole-4-carboxamide

C17H17N5O — CID 89464668

IUPAC3-anilino-1-(6-cyanocyclohex-3-en-1-yl)pyrazole-4-carboxamide
SMILESN#CC1CC=CCC1n1cc(C(N)=O)c(Nc2ccccc2)n1
InChIInChI=1S/C17H17N5O/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/h1-5,7-8,11-12,15H,6,9H2,(H2,19,23)(H,20,21)
InChIKeyVNMFKSDKNBVUSA-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.76
Rot. Bonds4

About 3-anilino-1-(6-cyanocyclohex-3-en-1-yl)pyrazole-4-carboxamide

3-anilino-1-(6-cyanocyclohex-3-en-1-yl)pyrazole-4-carboxamide (PubChem CID 89464668) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 3-anilino-1-(6-cyanocyclohex-3-en-1-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-(6-cyanocyclohex-3-en-1-yl)pyrazole-4-carboxamide
PubChem CID89464668
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name3-anilino-1-(6-cyanocyclohex-3-en-1-yl)pyrazole-4-carboxamide
SMILESN#CC1CC=CCC1n1cc(C(N)=O)c(Nc2ccccc2)n1
InChIInChI=1S/C17H17N5O/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/h1-5,7-8,11-12,15H,6,9H2,(H2,19,23)(H,20,21)
InChIKeyVNMFKSDKNBVUSA-UHFFFAOYSA-N
XLogP2.76
TPSA96.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-Benzyl-1-cyclopentyl-1,5-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one
CID 135566500
1H-Pyrazolo(3,4-d)pyrimidin-4-one, 4,5-dihydro-5-benzyl-1-phenyl-
CID 714182
5-Amino-1-phenyl-4-pyrazolecarboxamide
CID 1802
1,5-dihydro-1-phenyl-4H-pyrazolo(3,4-d)pyrimidin-4-one
CID 135408735
3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]-1-[4-(trifluoromethyl)phenyl]urea
CID 135869421
6-[(3s,4s)-1-Benzyl-4-Methylpyrrolidin-3-Yl]-1-(1-Methylethyl)-1,5-Dihydro-4h-Pyrazolo[3,4-D]pyrimidin-4-One
CID 135566501
3-(4-cyanoanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89470642
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-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide
CID 90367281
5-Allyl-6-benzyl-1-phenyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 722802
6-methyl-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135401776

Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-(6-cyanocyclohex-3-en-1-yl)pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-(6-cyanocyclohex-3-en-1-yl)pyrazole-4-carboxamide (CID 89464668) is 3-anilino-1-(6-cyanocyclohex-3-en-1-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-(6-cyanocyclohex-3-en-1-yl)pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-(6-cyanocyclohex-3-en-1-yl)pyrazole-4-carboxamide is N#CC1CC=CCC1n1cc(C(N)=O)c(Nc2ccccc2)n1.
What is the InChIKey of 3-anilino-1-(6-cyanocyclohex-3-en-1-yl)pyrazole-4-carboxamide?
The InChIKey is VNMFKSDKNBVUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/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/h1-5,7-8,11-12,15H,6,9H2,(H2,19,23)(H,20,21).
What are the key properties of 3-anilino-1-(6-cyanocyclohex-3-en-1-yl)pyrazole-4-carboxamide?
3-anilino-1-(6-cyanocyclohex-3-en-1-yl)pyrazole-4-carboxamide has a molecular weight of 307.36 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-(6-cyanocyclohex-3-en-1-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 89464668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).