4-methyl-1-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C18H20N4O5 — CID 120688303

IUPAC4-methyl-1-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)c2ccn(-c3ccccc3[N+](=O)[O-])n2)(C(=O)O)CC1
InChIInChI=1S/C18H20N4O5/c1-12-6-9-18(10-7-12,17(24)25)19-16(23)13-8-11-21(20-13)14-4-2-3-5-15(14)22(26)27/h2-5,8,11-12H,6-7,9-10H2,1H3,(H,19,23)(H,24,25)
InChIKeyOPGYVHWOFYNUSR-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.54
Rot. Bonds5

About 4-methyl-1-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid

4-methyl-1-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 120688303) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is 4-methyl-1-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID120688303
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name4-methyl-1-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)c2ccn(-c3ccccc3[N+](=O)[O-])n2)(C(=O)O)CC1
InChIInChI=1S/C18H20N4O5/c1-12-6-9-18(10-7-12,17(24)25)19-16(23)13-8-11-21(20-13)14-4-2-3-5-15(14)22(26)27/h2-5,8,11-12H,6-7,9-10H2,1H3,(H,19,23)(H,24,25)
InChIKeyOPGYVHWOFYNUSR-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 120688303) is 4-methyl-1-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid is CC1CCC(NC(=O)c2ccn(-c3ccccc3[N+](=O)[O-])n2)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is OPGYVHWOFYNUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-12-6-9-18(10-7-12,17(24)25)19-16(23)13-8-11-21(20-13)14-4-2-3-5-15(14)22(26)27/h2-5,8,11-12H,6-7,9-10H2,1H3,(H,19,23)(H,24,25).
What are the key properties of 4-methyl-1-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-methyl-1-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 372.38 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120688303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).