N-[3-[hydroxy-(4-phenylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide

C31H24N4O2 — CID 157206103

IUPACN-[3-[hydroxy-(4-phenylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
SMILES[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cccc(C(O)c3ccc(-c4ccccc4)cc3)c2)c1
InChIInChI=1S/C31H24N4O2/c1-21-18-29(35(34-21)28-13-7-11-26(20-28)32-2)31(37)33-27-12-6-10-25(19-27)30(36)24-16-14-23(15-17-24)22-8-4-3-5-9-22/h3-20,30,36H,1H3,(H,33,37)
InChIKeyFWGJSXKXFSFRCJ-UHFFFAOYSA-N
MW484.56 g/mol
LogP6.73
Rot. Bonds6

About N-[3-[hydroxy-(4-phenylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide

N-[3-[hydroxy-(4-phenylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide (PubChem CID 157206103) has the molecular formula C31H24N4O2 and a molecular weight of 484.56 g/mol. Its IUPAC name is N-[3-[hydroxy-(4-phenylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[hydroxy-(4-phenylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
PubChem CID157206103
Molecular FormulaC31H24N4O2
Molecular Weight484.56 g/mol
Exact Mass484.19
IUPAC NameN-[3-[hydroxy-(4-phenylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
SMILES[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cccc(C(O)c3ccc(-c4ccccc4)cc3)c2)c1
InChIInChI=1S/C31H24N4O2/c1-21-18-29(35(34-21)28-13-7-11-26(20-28)32-2)31(37)33-27-12-6-10-25(19-27)30(36)24-16-14-23(15-17-24)22-8-4-3-5-9-22/h3-20,30,36H,1H3,(H,33,37)
InChIKeyFWGJSXKXFSFRCJ-UHFFFAOYSA-N
XLogP6.73
TPSA71.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-[3-[hydroxy-(4-phenylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide 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

N-[3-[(1-hydroxypropan-2-ylamino)-phenylmethyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 158581605
N-[3-[hydroxy-(2-methyl-3-phenylmethoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 158071661
methyl 2-[hydroxy-[3-[[2-(3-isocyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]methyl]benzenesulfonate
CID 158005628
N-[3-[(cyclobutylamino)-phenylmethyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 159798132
N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 158160152
N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 159856718
N-[2-fluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 158302367
N'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 159234414
2-[3-[hydroxy-(3-nitrophenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone
CID 158617615
CID 160513749
CID 160513749
2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[2-methylpropoxy(phenyl)methyl]phenyl]pyrazole-3-carboxamide
CID 126681539
2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[(pentylamino)-phenylmethyl]phenyl]pyrazole-3-carboxamide
CID 126681702

Frequently Asked Questions

What is the IUPAC name of N-[3-[hydroxy-(4-phenylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-[3-[hydroxy-(4-phenylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide (CID 157206103) is N-[3-[hydroxy-(4-phenylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[hydroxy-(4-phenylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-[hydroxy-(4-phenylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide is [C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cccc(C(O)c3ccc(-c4ccccc4)cc3)c2)c1.
What is the InChIKey of N-[3-[hydroxy-(4-phenylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?
The InChIKey is FWGJSXKXFSFRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O2/c1-21-18-29(35(34-21)28-13-7-11-26(20-28)32-2)31(37)33-27-12-6-10-25(19-27)30(36)24-16-14-23(15-17-24)22-8-4-3-5-9-22/h3-20,30,36H,1H3,(H,33,37).
What are the key properties of N-[3-[hydroxy-(4-phenylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?
N-[3-[hydroxy-(4-phenylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 6.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[hydroxy-(4-phenylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 157206103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).