2-(4-chlorophenyl)-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid

C15H15ClN4O5 — CID 120977921

IUPAC2-(4-chlorophenyl)-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid
SMILESCCC(NC(=O)c1nn(C)cc1[N+](=O)[O-])(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN4O5/c1-3-15(14(22)23,9-4-6-10(16)7-5-9)17-13(21)12-11(20(24)25)8-19(2)18-12/h4-8H,3H2,1-2H3,(H,17,21)(H,22,23)
InChIKeyPMIFTXMLEHMAJB-UHFFFAOYSA-N
MW366.76 g/mol
LogP2.10
Rot. Bonds6

About 2-(4-chlorophenyl)-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid

2-(4-chlorophenyl)-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid (PubChem CID 120977921) has the molecular formula C15H15ClN4O5 and a molecular weight of 366.76 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid
PubChem CID120977921
Molecular FormulaC15H15ClN4O5
Molecular Weight366.76 g/mol
Exact Mass366.07
IUPAC Name2-(4-chlorophenyl)-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid
SMILESCCC(NC(=O)c1nn(C)cc1[N+](=O)[O-])(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN4O5/c1-3-15(14(22)23,9-4-6-10(16)7-5-9)17-13(21)12-11(20(24)25)8-19(2)18-12/h4-8H,3H2,1-2H3,(H,17,21)(H,22,23)
InChIKeyPMIFTXMLEHMAJB-UHFFFAOYSA-N
XLogP2.10
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.76
LogP ≤ 52.10
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

2-(4-chlorophenyl)-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid
CID 120977741
2-(4-chlorophenyl)-2-[(1-propylpyrazole-4-carbonyl)amino]butanoic acid
CID 120977736
3-(4-tert-butylphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid
CID 120686590
2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]acetic acid
CID 1204533
1-methyl-4-nitro-N-propylpyrazole-3-carboxamide
CID 4592977
2-(4-chlorophenyl)-2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
CID 120977793
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19263842
1-methyl-4-nitro-N-phenylpyrazole-3-carboxamide
CID 536040
N-butyl-1-methyl-4-nitropyrazole-3-carboxamide
CID 3945848
2-(4-chlorophenyl)-2-[(1-cyclopropylpyrazole-4-carbonyl)amino]butanoic acid
CID 136556361
1-methyl-4-nitro-N-octadecylpyrazole-3-carboxamide
CID 19263859
1-methyl-4-nitropyrazole-3-carbonyl chloride
CID 19619555

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid (CID 120977921) is 2-(4-chlorophenyl)-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid is CCC(NC(=O)c1nn(C)cc1[N+](=O)[O-])(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid?
The InChIKey is PMIFTXMLEHMAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O5/c1-3-15(14(22)23,9-4-6-10(16)7-5-9)17-13(21)12-11(20(24)25)8-19(2)18-12/h4-8H,3H2,1-2H3,(H,17,21)(H,22,23).
What are the key properties of 2-(4-chlorophenyl)-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid?
2-(4-chlorophenyl)-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid has a molecular weight of 366.76 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 120977921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).