3-[4-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid

C14H14N4O5 — CID 19471153

IUPAC3-[4-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCc1ccc(NC(=O)c2cnn(CCC(=O)O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14N4O5/c1-9-2-3-11(12(6-9)18(22)23)16-14(21)10-7-15-17(8-10)5-4-13(19)20/h2-3,6-8H,4-5H2,1H3,(H,16,21)(H,19,20)
InChIKeyXOCIIHGGLFZDQO-UHFFFAOYSA-N
MW318.29 g/mol
LogP1.83
Rot. Bonds6

About 3-[4-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid

3-[4-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19471153) has the molecular formula C14H14N4O5 and a molecular weight of 318.29 g/mol. Its IUPAC name is 3-[4-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19471153
Molecular FormulaC14H14N4O5
Molecular Weight318.29 g/mol
Exact Mass318.10
IUPAC Name3-[4-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCc1ccc(NC(=O)c2cnn(CCC(=O)O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14N4O5/c1-9-2-3-11(12(6-9)18(22)23)16-14(21)10-7-15-17(8-10)5-4-13(19)20/h2-3,6-8H,4-5H2,1H3,(H,16,21)(H,19,20)
InChIKeyXOCIIHGGLFZDQO-UHFFFAOYSA-N
XLogP1.83
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 51.83
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'}

Analyze 3-[4-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[(4-methyl-3,5-dinitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471305
2-[5-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19482380
N-(4-methyl-2-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565838
N-(4-methyl-2-nitrophenyl)-3-(3-methylpyrazol-1-yl)propanamide
CID 19555752
4-bromo-1-methyl-N-(4-methyl-2-nitrophenyl)pyrazole-3-carboxamide
CID 19262728
N-(4-methyl-2-nitrophenyl)-1-propylpyrazol-4-amine
CID 133389844
4-chloro-1-methyl-N-(4-methyl-2-nitrophenyl)pyrazole-3-carboxamide
CID 19263590
N-(5-chloro-2-hydroxy-3-nitrophenyl)-1-propylpyrazole-4-carboxamide
CID 75519386
3-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471125
3-(4-bromopyrazol-1-yl)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide
CID 19564609
3-[4-[[5-methyl-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471409
N,N'-bis(4-methyl-2-nitrophenyl)pentanediamide
CID 4123173

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid (CID 19471153) is 3-[4-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid is Cc1ccc(NC(=O)c2cnn(CCC(=O)O)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[4-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is XOCIIHGGLFZDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5/c1-9-2-3-11(12(6-9)18(22)23)16-14(21)10-7-15-17(8-10)5-4-13(19)20/h2-3,6-8H,4-5H2,1H3,(H,16,21)(H,19,20).
What are the key properties of 3-[4-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
3-[4-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 318.29 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19471153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).