1-[3-[3-(3-methylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid

C20H18N4O6 — CID 19470670

IUPAC1-[3-[3-(3-methylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCc1cccc(Oc2cc(NC(=O)CCn3ccc(C(=O)O)n3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H18N4O6/c1-13-3-2-4-16(9-13)30-17-11-14(10-15(12-17)24(28)29)21-19(25)6-8-23-7-5-18(22-23)20(26)27/h2-5,7,9-12H,6,8H2,1H3,(H,21,25)(H,26,27)
InChIKeyRDLGLLYMDZKEGF-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.62
Rot. Bonds8

About 1-[3-[3-(3-methylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid

1-[3-[3-(3-methylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19470670) has the molecular formula C20H18N4O6 and a molecular weight of 410.39 g/mol. Its IUPAC name is 1-[3-[3-(3-methylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-(3-methylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid
PubChem CID19470670
Molecular FormulaC20H18N4O6
Molecular Weight410.39 g/mol
Exact Mass410.12
IUPAC Name1-[3-[3-(3-methylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCc1cccc(Oc2cc(NC(=O)CCn3ccc(C(=O)O)n3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H18N4O6/c1-13-3-2-4-16(9-13)30-17-11-14(10-15(12-17)24(28)29)21-19(25)6-8-23-7-5-18(22-23)20(26)27/h2-5,7,9-12H,6,8H2,1H3,(H,21,25)(H,26,27)
InChIKeyRDLGLLYMDZKEGF-UHFFFAOYSA-N
XLogP3.62
TPSA136.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
CID 19549945
N-[3-(3-methylphenoxy)-5-nitrophenyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555530
N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271137
1-(methoxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19270848
N-[3-(4-methylphenoxy)-5-nitrophenyl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565913
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
CID 19543747
1-[(2,5-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19272854
N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
CID 19269036
1-[(2,3-dichlorophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19269637
1-[(4-bromopyrazol-1-yl)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19271762
N-(3-methoxy-5-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565880
2-(3-methoxy-4-nitropyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide
CID 19516282

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3-methylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[3-(3-methylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19470670) is 1-[3-[3-(3-methylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[3-(3-methylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[3-(3-methylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid is Cc1cccc(Oc2cc(NC(=O)CCn3ccc(C(=O)O)n3)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-[3-[3-(3-methylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The InChIKey is RDLGLLYMDZKEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6/c1-13-3-2-4-16(9-13)30-17-11-14(10-15(12-17)24(28)29)21-19(25)6-8-23-7-5-18(22-23)20(26)27/h2-5,7,9-12H,6,8H2,1H3,(H,21,25)(H,26,27).
What are the key properties of 1-[3-[3-(3-methylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid?
1-[3-[3-(3-methylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid has a molecular weight of 410.39 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(3-methylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19470670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).