5-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide

C30H24N4O4 — CID 19473414

IUPAC5-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide
SMILESCc1ccc(Oc2cc(NC(=O)c3c(-c4ccccc4)nn(-c4ccccc4)c3C)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C30H24N4O4/c1-20-13-15-26(16-14-20)38-27-18-23(17-25(19-27)34(36)37)31-30(35)28-21(2)33(24-11-7-4-8-12-24)32-29(28)22-9-5-3-6-10-22/h3-19H,1-2H3,(H,31,35)
InChIKeyQDKQSNCSKDEHQV-UHFFFAOYSA-N
MW504.55 g/mol
LogP7.11
Rot. Bonds7

About 5-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide

5-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide (PubChem CID 19473414) has the molecular formula C30H24N4O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is 5-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide
PubChem CID19473414
Molecular FormulaC30H24N4O4
Molecular Weight504.55 g/mol
Exact Mass504.18
IUPAC Name5-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide
SMILESCc1ccc(Oc2cc(NC(=O)c3c(-c4ccccc4)nn(-c4ccccc4)c3C)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C30H24N4O4/c1-20-13-15-26(16-14-20)38-27-18-23(17-25(19-27)34(36)37)31-30(35)28-21(2)33(24-11-7-4-8-12-24)32-29(28)22-9-5-3-6-10-22/h3-19H,1-2H3,(H,31,35)
InChIKeyQDKQSNCSKDEHQV-UHFFFAOYSA-N
XLogP7.11
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide
CID 19473415
5-methyl-N-[3-(3-methyl-5-propan-2-ylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide
CID 3959111
5-methyl-N-(4-nitrophenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 19473299
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19477603
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide
CID 19281315
N-(3-hydroxyphenyl)-5-methyl-1,3-diphenylpyrazole-4-carboxamide
CID 19473579
4-chloro-1-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19263666
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide
CID 19473510
N-(3-nitro-5-phenoxyphenyl)pyridine-4-carboxamide
CID 4223458
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
CID 998366
3-(4-chlorophenyl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide
CID 19509431
N-[3-(4-methylphenoxy)-5-nitrophenyl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565913

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide?
The IUPAC name of 5-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide (CID 19473414) is 5-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide is Cc1ccc(Oc2cc(NC(=O)c3c(-c4ccccc4)nn(-c4ccccc4)c3C)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 5-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide?
The InChIKey is QDKQSNCSKDEHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O4/c1-20-13-15-26(16-14-20)38-27-18-23(17-25(19-27)34(36)37)31-30(35)28-21(2)33(24-11-7-4-8-12-24)32-29(28)22-9-5-3-6-10-22/h3-19H,1-2H3,(H,31,35).
What are the key properties of 5-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide?
5-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide has a molecular weight of 504.55 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide is sourced from PubChem (CID 19473414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).