1-methyl-4-[[3-(2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazole-3-carboxylic acid

C19H16N4O6 — CID 19498633

IUPAC1-methyl-4-[[3-(2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazole-3-carboxylic acid
SMILESCc1ccccc1Oc1cc(NC(=O)c2cn(C)nc2C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H16N4O6/c1-11-5-3-4-6-16(11)29-14-8-12(7-13(9-14)23(27)28)20-18(24)15-10-22(2)21-17(15)19(25)26/h3-10H,1-2H3,(H,20,24)(H,25,26)
InChIKeyLRZXWYDKCQMYKR-UHFFFAOYSA-N
MW396.36 g/mol
LogP3.38
Rot. Bonds6

About 1-methyl-4-[[3-(2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazole-3-carboxylic acid

1-methyl-4-[[3-(2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazole-3-carboxylic acid (PubChem CID 19498633) has the molecular formula C19H16N4O6 and a molecular weight of 396.36 g/mol. Its IUPAC name is 1-methyl-4-[[3-(2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[[3-(2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazole-3-carboxylic acid
PubChem CID19498633
Molecular FormulaC19H16N4O6
Molecular Weight396.36 g/mol
Exact Mass396.11
IUPAC Name1-methyl-4-[[3-(2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazole-3-carboxylic acid
SMILESCc1ccccc1Oc1cc(NC(=O)c2cn(C)nc2C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H16N4O6/c1-11-5-3-4-6-16(11)29-14-8-12(7-13(9-14)23(27)28)20-18(24)15-10-22(2)21-17(15)19(25)26/h3-10H,1-2H3,(H,20,24)(H,25,26)
InChIKeyLRZXWYDKCQMYKR-UHFFFAOYSA-N
XLogP3.38
TPSA136.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 53.38
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

2,5-dimethyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19481322
3-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498216
3-(5-methyl-3-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide
CID 19541820
4-bromo-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide
CID 19262911
N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(5-methylpyrazol-1-yl)propanamide
CID 19569914
N-[3-(2-methylphenoxy)-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19479609
2-(3-methoxy-4-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]acetamide
CID 19516294
4-bromo-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481033
3-(4-chloropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide
CID 19539558
4-chloro-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481619
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19275361
1-[(2,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19272866

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[3-(2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-4-[[3-(2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazole-3-carboxylic acid (CID 19498633) is 1-methyl-4-[[3-(2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[[3-(2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-4-[[3-(2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazole-3-carboxylic acid is Cc1ccccc1Oc1cc(NC(=O)c2cn(C)nc2C(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-methyl-4-[[3-(2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazole-3-carboxylic acid?
The InChIKey is LRZXWYDKCQMYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O6/c1-11-5-3-4-6-16(11)29-14-8-12(7-13(9-14)23(27)28)20-18(24)15-10-22(2)21-17(15)19(25)26/h3-10H,1-2H3,(H,20,24)(H,25,26).
What are the key properties of 1-methyl-4-[[3-(2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazole-3-carboxylic acid?
1-methyl-4-[[3-(2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazole-3-carboxylic acid has a molecular weight of 396.36 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[3-(2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19498633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).