4-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid

C18H20N4O5 — CID 119229999

IUPAC4-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCn1cc(C(=O)NC2CCC(C(=O)O)CC2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H20N4O5/c1-21-10-15(16(20-21)11-4-8-14(9-5-11)22(26)27)17(23)19-13-6-2-12(3-7-13)18(24)25/h4-5,8-10,12-13H,2-3,6-7H2,1H3,(H,19,23)(H,24,25)
InChIKeyKNORBTXZDPTYPL-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.37
Rot. Bonds5

About 4-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 119229999) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is 4-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID119229999
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name4-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCn1cc(C(=O)NC2CCC(C(=O)O)CC2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H20N4O5/c1-21-10-15(16(20-21)11-4-8-14(9-5-11)22(26)27)17(23)19-13-6-2-12(3-7-13)18(24)25/h4-5,8-10,12-13H,2-3,6-7H2,1H3,(H,19,23)(H,24,25)
InChIKeyKNORBTXZDPTYPL-UHFFFAOYSA-N
XLogP2.37
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.37
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'}

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Related Compounds

cis-(1S,3R)-3-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677078
1-methyl-3-(4-nitrophenyl)-N-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 119386681
1-methyl-3-(4-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide
CID 119510745
1-methyl-3-(4-nitrophenyl)-N-(piperidin-3-ylmethyl)pyrazole-4-carboxamide
CID 119460752
4-[(1,3-diphenylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119229120
1-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 86904211
cis-(1R,3S)-3-[(1,3-dimethylpyrazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 106320903
1-methyl-3-(4-nitrophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrazole-4-carboxamide
CID 86884580
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 86968529
N-(3-carbamoyl-4-fluorophenyl)-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 94491182
N-cyclopropyl-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide
CID 71824219
1-methyl-3-(4-nitrophenyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide
CID 86968975

Frequently Asked Questions

What is the IUPAC name of 4-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 119229999) is 4-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid is Cn1cc(C(=O)NC2CCC(C(=O)O)CC2)c(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 4-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is KNORBTXZDPTYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-21-10-15(16(20-21)11-4-8-14(9-5-11)22(26)27)17(23)19-13-6-2-12(3-7-13)18(24)25/h4-5,8-10,12-13H,2-3,6-7H2,1H3,(H,19,23)(H,24,25).
What are the key properties of 4-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 372.38 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119229999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).