1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid

C10H12N4O5 — CID 120688462

IUPAC1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid
SMILESCn1cc([N+](=O)[O-])c(C(=O)NC2(C(=O)O)CCC2)n1
InChIInChI=1S/C10H12N4O5/c1-13-5-6(14(18)19)7(12-13)8(15)11-10(9(16)17)3-2-4-10/h5H,2-4H2,1H3,(H,11,15)(H,16,17)
InChIKeyJVTIOEFZXZHQGO-UHFFFAOYSA-N
MW268.23 g/mol
LogP0.07
Rot. Bonds4

About 1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid

1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid (PubChem CID 120688462) has the molecular formula C10H12N4O5 and a molecular weight of 268.23 g/mol. Its IUPAC name is 1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid
PubChem CID120688462
Molecular FormulaC10H12N4O5
Molecular Weight268.23 g/mol
Exact Mass268.08
IUPAC Name1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid
SMILESCn1cc([N+](=O)[O-])c(C(=O)NC2(C(=O)O)CCC2)n1
InChIInChI=1S/C10H12N4O5/c1-13-5-6(14(18)19)7(12-13)8(15)11-10(9(16)17)3-2-4-10/h5H,2-4H2,1H3,(H,11,15)(H,16,17)
InChIKeyJVTIOEFZXZHQGO-UHFFFAOYSA-N
XLogP0.07
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.07
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

1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120666256
1-[(1-methyl-4-nitropyrazol-3-yl)amino]cyclohexane-1-carboxylic acid
CID 103079277
1-methyl-4-nitro-N-propan-2-ylpyrazole-3-carboxamide
CID 19263922
1-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120689992
1-[(4-methoxy-3-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81163964
1-methyl-4-nitro-N-phenylpyrazole-3-carboxamide
CID 536040
1-methyl-4-nitro-N-propylpyrazole-3-carboxamide
CID 4592977
1-methyl-4-nitropyrazole-3-carbonyl chloride
CID 19619555
N-butyl-1-methyl-4-nitropyrazole-3-carboxamide
CID 3945848
ethane;1-methyl-4-nitropyrazole-3-carboxamide
CID 145224461
1-methyl-4-nitro-N-octadecylpyrazole-3-carboxamide
CID 19263859
1-methyl-N-(5-methyl-1,3-thiazol-2-yl)-4-nitropyrazole-3-carboxamide
CID 844706

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid (CID 120688462) is 1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid is Cn1cc([N+](=O)[O-])c(C(=O)NC2(C(=O)O)CCC2)n1.
What is the InChIKey of 1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid?
The InChIKey is JVTIOEFZXZHQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O5/c1-13-5-6(14(18)19)7(12-13)8(15)11-10(9(16)17)3-2-4-10/h5H,2-4H2,1H3,(H,11,15)(H,16,17).
What are the key properties of 1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid?
1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 268.23 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120688462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).