2-[2-[3-(2-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid

C19H16N4O7 — CID 19485642

IUPAC2-[2-[3-(2-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESCOc1ccccc1Oc1cc(NC(=O)Cn2nccc2C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H16N4O7/c1-29-16-4-2-3-5-17(16)30-14-9-12(8-13(10-14)23(27)28)21-18(24)11-22-15(19(25)26)6-7-20-22/h2-10H,11H2,1H3,(H,21,24)(H,25,26)
InChIKeyNHHHCNVQSMFEHH-UHFFFAOYSA-N
MW412.36 g/mol
LogP2.93
Rot. Bonds8

About 2-[2-[3-(2-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid

2-[2-[3-(2-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid (PubChem CID 19485642) has the molecular formula C19H16N4O7 and a molecular weight of 412.36 g/mol. Its IUPAC name is 2-[2-[3-(2-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[3-(2-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid
PubChem CID19485642
Molecular FormulaC19H16N4O7
Molecular Weight412.36 g/mol
Exact Mass412.10
IUPAC Name2-[2-[3-(2-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESCOc1ccccc1Oc1cc(NC(=O)Cn2nccc2C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H16N4O7/c1-29-16-4-2-3-5-17(16)30-14-9-12(8-13(10-14)23(27)28)21-18(24)11-22-15(19(25)26)6-7-20-22/h2-10H,11H2,1H3,(H,21,24)(H,25,26)
InChIKeyNHHHCNVQSMFEHH-UHFFFAOYSA-N
XLogP2.93
TPSA145.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19530353
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 19517005
2-[3-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492193
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methylpyrazol-1-yl)acetamide
CID 19522853
3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]propanamide
CID 19541613
2-[2-[3-(4-methylphenyl)sulfanyl-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485469
N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(5-methylpyrazol-1-yl)propanamide
CID 19569914
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-1-methylpyrazole-4-carboxamide
CID 19474688
2-(5-methyl-3-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]acetamide
CID 19521318
1-[2-[3-(4-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502619
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 19463175
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460915

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[2-[3-(2-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid (CID 19485642) is 2-[2-[3-(2-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[2-[3-(2-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[2-[3-(2-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid is COc1ccccc1Oc1cc(NC(=O)Cn2nccc2C(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-[3-(2-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The InChIKey is NHHHCNVQSMFEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O7/c1-29-16-4-2-3-5-17(16)30-14-9-12(8-13(10-14)23(27)28)21-18(24)11-22-15(19(25)26)6-7-20-22/h2-10H,11H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 2-[2-[3-(2-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid?
2-[2-[3-(2-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid has a molecular weight of 412.36 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19485642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).