1-[2-[3-(4-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid

C19H16N4O7 — CID 19502619

IUPAC1-[2-[3-(4-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESCOc1ccc(Oc2cc(NC(=O)Cn3cc(C(=O)O)cn3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H16N4O7/c1-29-15-2-4-16(5-3-15)30-17-7-13(6-14(8-17)23(27)28)21-18(24)11-22-10-12(9-20-22)19(25)26/h2-10H,11H2,1H3,(H,21,24)(H,25,26)
InChIKeyRYYQADSDBOZMGW-UHFFFAOYSA-N
MW412.36 g/mol
LogP2.93
Rot. Bonds8

About 1-[2-[3-(4-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid

1-[2-[3-(4-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid (PubChem CID 19502619) has the molecular formula C19H16N4O7 and a molecular weight of 412.36 g/mol. Its IUPAC name is 1-[2-[3-(4-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-(4-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid
PubChem CID19502619
Molecular FormulaC19H16N4O7
Molecular Weight412.36 g/mol
Exact Mass412.10
IUPAC Name1-[2-[3-(4-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESCOc1ccc(Oc2cc(NC(=O)Cn3cc(C(=O)O)cn3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H16N4O7/c1-29-15-2-4-16(5-3-15)30-17-7-13(6-14(8-17)23(27)28)21-18(24)11-22-10-12(9-20-22)19(25)26/h2-10H,11H2,1H3,(H,21,24)(H,25,26)
InChIKeyRYYQADSDBOZMGW-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

1-[2-[3-nitro-5-(2,3,5-trimethylphenoxy)anilino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502615
2-[4-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500613
2-(3,5-dimethylpyrazol-1-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19525830
2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
CID 19517205
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19515738
3-(4-chloro-3-methylpyrazol-1-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]propanamide
CID 19544054
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524316
2-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
CID 19520658
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19523706
2-[2-[3-(2-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485642
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541811
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19520052

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-[3-(4-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid (CID 19502619) is 1-[2-[3-(4-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[3-(4-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[3-(4-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid is COc1ccc(Oc2cc(NC(=O)Cn3cc(C(=O)O)cn3)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-[2-[3-(4-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The InChIKey is RYYQADSDBOZMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O7/c1-29-15-2-4-16(5-3-15)30-17-7-13(6-14(8-17)23(27)28)21-18(24)11-22-10-12(9-20-22)19(25)26/h2-10H,11H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 1-[2-[3-(4-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid?
1-[2-[3-(4-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-4-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 1-[2-[3-(4-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19502619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).