1-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid

C14H12N4O5 — CID 19405975

IUPAC1-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid
SMILESCn1ncc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1C(=O)O
InChIInChI=1S/C14H12N4O5/c1-17-13(14(20)21)11(8-15-17)16-12(19)6-5-9-3-2-4-10(7-9)18(22)23/h2-8H,1H3,(H,16,19)(H,20,21)/b6-5+
InChIKeyLPUFIVONXBVZOG-AATRIKPKSA-N
MW316.27 g/mol
LogP1.68
Rot. Bonds5

About 1-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid

1-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid (PubChem CID 19405975) has the molecular formula C14H12N4O5 and a molecular weight of 316.27 g/mol. Its IUPAC name is 1-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid
PubChem CID19405975
Molecular FormulaC14H12N4O5
Molecular Weight316.27 g/mol
Exact Mass316.08
IUPAC Name1-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid
SMILESCn1ncc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1C(=O)O
InChIInChI=1S/C14H12N4O5/c1-17-13(14(20)21)11(8-15-17)16-12(19)6-5-9-3-2-4-10(7-9)18(22)23/h2-8H,1H3,(H,16,19)(H,20,21)/b6-5+
InChIKeyLPUFIVONXBVZOG-AATRIKPKSA-N
XLogP1.68
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 19338834
4-chloro-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292109
3-(3-nitrophenyl)-N-[6-[3-(3-nitrophenyl)prop-2-enoylamino]-2-pyridinyl]prop-2-enamide
CID 4992923
N-(2-hydroxy-4,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3713167
(E)-N-(2-methylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6213183
N-(2-chloro-4-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 5065196
N-(2-fluoro-5-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4632907
1-methyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylic acid
CID 19406253
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid
CID 54024804
(E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 18082525
N-(2-bromo-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 1069900

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid (CID 19405975) is 1-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid is Cn1ncc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1C(=O)O.
What is the InChIKey of 1-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid?
The InChIKey is LPUFIVONXBVZOG-AATRIKPKSA-N. The full InChI is InChI=1S/C14H12N4O5/c1-17-13(14(20)21)11(8-15-17)16-12(19)6-5-9-3-2-4-10(7-9)18(22)23/h2-8H,1H3,(H,16,19)(H,20,21)/b6-5+.
What are the key properties of 1-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid?
1-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid has a molecular weight of 316.27 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid is sourced from PubChem (CID 19405975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).