N-[(3-hydroxycyclohexyl)methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide

C17H20N4O4 — CID 111460182

IUPACN-[(3-hydroxycyclohexyl)methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
SMILESO=C(NCC1CCCC(O)C1)c1ccn(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H20N4O4/c22-15-6-1-3-12(9-15)11-18-17(23)16-7-8-20(19-16)13-4-2-5-14(10-13)21(24)25/h2,4-5,7-8,10,12,15,22H,1,3,6,9,11H2,(H,18,23)
InChIKeyXHZQSFSJASJJND-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.06
Rot. Bonds5

About N-[(3-hydroxycyclohexyl)methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide

N-[(3-hydroxycyclohexyl)methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 111460182) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is N-[(3-hydroxycyclohexyl)methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3-hydroxycyclohexyl)methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
PubChem CID111460182
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC NameN-[(3-hydroxycyclohexyl)methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
SMILESO=C(NCC1CCCC(O)C1)c1ccn(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H20N4O4/c22-15-6-1-3-12(9-15)11-18-17(23)16-7-8-20(19-16)13-4-2-5-14(10-13)21(24)25/h2,4-5,7-8,10,12,15,22H,1,3,6,9,11H2,(H,18,23)
InChIKeyXHZQSFSJASJJND-UHFFFAOYSA-N
XLogP2.06
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(3-hydroxycyclohexyl)methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-nitrophenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazole-3-carboxamide
CID 55678999
1-(3-nitrophenyl)-N-(2-piperidin-3-ylethyl)pyrazole-3-carboxamide
CID 119557613
N-(2-amino-2-oxoethyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 60959424
N-(2-amino-1-cyclohexylethyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 119590853
1-(3-nitrophenyl)-N-[(1R,2S)-2-propylcyclopropyl]pyrazole-3-carboxamide
CID 95990411
1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)pyrazole-3-carboxamide
CID 46437483
3-[[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid
CID 75415552
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55683724
N-(2-methylpiperidin-4-yl)-1-(3-nitrophenyl)pyrazole-3-carboxamide;hydrochloride
CID 120599281
N-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 49336590
1-(3-nitrophenyl)-N-(piperidin-3-ylmethyl)triazole-4-carboxamide;hydrochloride
CID 119463346
(4-aminopiperidin-1-yl)-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 119375214

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxycyclohexyl)methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[(3-hydroxycyclohexyl)methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide (CID 111460182) is N-[(3-hydroxycyclohexyl)methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3-hydroxycyclohexyl)methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(3-hydroxycyclohexyl)methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide is O=C(NCC1CCCC(O)C1)c1ccn(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[(3-hydroxycyclohexyl)methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is XHZQSFSJASJJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c22-15-6-1-3-12(9-15)11-18-17(23)16-7-8-20(19-16)13-4-2-5-14(10-13)21(24)25/h2,4-5,7-8,10,12,15,22H,1,3,6,9,11H2,(H,18,23).
What are the key properties of N-[(3-hydroxycyclohexyl)methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
N-[(3-hydroxycyclohexyl)methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 344.37 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxycyclohexyl)methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 111460182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).