3-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid

C20H18N4O6 — CID 19498216

IUPAC3-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCc1cc(C)cc(Oc2cc(NC(=O)c3nn(C)cc3C(=O)O)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H18N4O6/c1-11-4-12(2)6-15(5-11)30-16-8-13(7-14(9-16)24(28)29)21-19(25)18-17(20(26)27)10-23(3)22-18/h4-10H,1-3H3,(H,21,25)(H,26,27)
InChIKeyUNEPXUPVOWPMCN-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.69
Rot. Bonds6

About 3-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid

3-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 19498216) has the molecular formula C20H18N4O6 and a molecular weight of 410.39 g/mol. Its IUPAC name is 3-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID19498216
Molecular FormulaC20H18N4O6
Molecular Weight410.39 g/mol
Exact Mass410.12
IUPAC Name3-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCc1cc(C)cc(Oc2cc(NC(=O)c3nn(C)cc3C(=O)O)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H18N4O6/c1-11-4-12(2)6-15(5-11)30-16-8-13(7-14(9-16)24(28)29)21-19(25)18-17(20(26)27)10-23(3)22-18/h4-10H,1-3H3,(H,21,25)(H,26,27)
InChIKeyUNEPXUPVOWPMCN-UHFFFAOYSA-N
XLogP3.69
TPSA136.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.69
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

4-chloro-1-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19263666
1-methyl-4-[[3-(2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazole-3-carboxylic acid
CID 19498633
4-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496221
4-chloro-1-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19263664
2-[4-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500613
2-[3-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492193
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
CID 998366
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide
CID 19281315
4-bromo-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide
CID 19262911
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19270538
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511520
1-[1-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506175

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 3-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid (CID 19498216) is 3-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid is Cc1cc(C)cc(Oc2cc(NC(=O)c3nn(C)cc3C(=O)O)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is UNEPXUPVOWPMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6/c1-11-4-12(2)6-15(5-11)30-16-8-13(7-14(9-16)24(28)29)21-19(25)18-17(20(26)27)10-23(3)22-18/h4-10H,1-3H3,(H,21,25)(H,26,27).
What are the key properties of 3-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
3-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 410.39 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 19498216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).