2-[5-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]acetic acid

C13H12N4O5 — CID 19482380

IUPAC2-[5-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1ccc(NC(=O)c2ccnn2CC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O5/c1-8-2-3-9(11(6-8)17(21)22)15-13(20)10-4-5-14-16(10)7-12(18)19/h2-6H,7H2,1H3,(H,15,20)(H,18,19)
InChIKeyZYWWLFWTJKALBG-UHFFFAOYSA-N
MW304.26 g/mol
LogP1.44
Rot. Bonds5

About 2-[5-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]acetic acid

2-[5-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]acetic acid (PubChem CID 19482380) has the molecular formula C13H12N4O5 and a molecular weight of 304.26 g/mol. Its IUPAC name is 2-[5-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]acetic acid
PubChem CID19482380
Molecular FormulaC13H12N4O5
Molecular Weight304.26 g/mol
Exact Mass304.08
IUPAC Name2-[5-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1ccc(NC(=O)c2ccnn2CC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O5/c1-8-2-3-9(11(6-8)17(21)22)15-13(20)10-4-5-14-16(10)7-12(18)19/h2-6H,7H2,1H3,(H,15,20)(H,18,19)
InChIKeyZYWWLFWTJKALBG-UHFFFAOYSA-N
XLogP1.44
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 51.44
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-[5-[(2,4-dimethylphenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19470917
3-[4-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471153
4-chloro-1-methyl-N-(4-methyl-2-nitrophenyl)pyrazole-3-carboxamide
CID 19263590
2-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485433
2-[(4-chlorophenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)pyrazole-3-carboxamide
CID 19507397
4-chloro-N-(4-methyl-2-nitrophenyl)pyridine-3-carboxamide
CID 81227319
2-[(4-methyl-2-nitrophenyl)carbamoyl]-3-nitrobenzoic acid
CID 4227551
2-[5-[(2,5-dimethylpyrazol-3-yl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19482723
4-bromo-1-methyl-N-(4-methyl-2-nitrophenyl)pyrazole-3-carboxamide
CID 19262728
N-(4-methyl-2-nitrophenyl)-1H-imidazole-2-carboxamide
CID 110466542
2-bromo-N-(4-methyl-2-nitrophenyl)acetamide
CID 3415346
2-(methylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 43218210

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]acetic acid (CID 19482380) is 2-[5-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]acetic acid is Cc1ccc(NC(=O)c2ccnn2CC(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[5-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is ZYWWLFWTJKALBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5/c1-8-2-3-9(11(6-8)17(21)22)15-13(20)10-4-5-14-16(10)7-12(18)19/h2-6H,7H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 2-[5-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]acetic acid?
2-[5-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]acetic acid has a molecular weight of 304.26 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19482380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).