methyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate

C24H22N4O4 — CID 123923971

IUPACmethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C([N+](=O)[O-])C1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C24H22N4O4/c1-15-20(24(29)32-3)21(23(28(30)31)16(2)25-15)19-14-27(18-12-8-5-9-13-18)26-22(19)17-10-6-4-7-11-17/h4-14,21,23H,1-3H3
InChIKeyIFSMBQCBQOHWMQ-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.19
Rot. Bonds5

About methyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate

methyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate (PubChem CID 123923971) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is methyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate
PubChem CID123923971
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Namemethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C([N+](=O)[O-])C1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C24H22N4O4/c1-15-20(24(29)32-3)21(23(28(30)31)16(2)25-15)19-14-27(18-12-8-5-9-13-18)26-22(19)17-10-6-4-7-11-17/h4-14,21,23H,1-3H3
InChIKeyIFSMBQCBQOHWMQ-UHFFFAOYSA-N
XLogP4.19
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
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'}

Analyze methyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2,6-dimethyl-3-nitro-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 90988130
methyl 6-methyl-4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 52945008
methyl 4-(1,3-diphenylpyrazol-4-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3385960
methyl 3-benzyl-6-(1,3-diphenylpyrazol-4-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4054594
dimethyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 988360
methyl (6R)-6-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1284287
dimethyl 2,6-dimethyl-4-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 4159831
methyl 4-(4-cyano-3-phenylpyrazol-1-yl)benzoate
CID 58003674
methyl (4R)-6-methyl-2-oxo-4-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40774010
4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid
CID 54235075
5-O-methyl 3-O-(113C)methyl 2-methyl-6-(113C)methyl-4-(2-nitrophenyl)-(2,3,4,5,6-13C5)3,4-dihydropyridine-3,5-dicarboxylate
CID 123354601
dimethyl 1-phenylpyrazole-3,4-dicarboxylate
CID 648745

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of methyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate (CID 123923971) is methyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for methyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for methyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate is COC(=O)C1=C(C)N=C(C)C([N+](=O)[O-])C1c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of methyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate?
The InChIKey is IFSMBQCBQOHWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-15-20(24(29)32-3)21(23(28(30)31)16(2)25-15)19-14-27(18-12-8-5-9-13-18)26-22(19)17-10-6-4-7-11-17/h4-14,21,23H,1-3H3.
What are the key properties of methyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate?
methyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate has a molecular weight of 430.46 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 123923971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).