N-[2-methyl-5-(2-phenylethyl)phenyl]-3-phenyl-1H-pyrazole-5-carboxamide;4-(2-phenylethyl)-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]benzoic acid

C50H44N6O4 — CID 91442408

IUPACN-[2-methyl-5-(2-phenylethyl)phenyl]-3-phenyl-1H-pyrazole-5-carboxamide;4-(2-phenylethyl)-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]benzoic acid
SMILESCc1ccc(CCc2ccccc2)cc1NC(=O)c1cc(-c2ccccc2)n[nH]1.O=C(Nc1cc(CCc2ccccc2)ccc1C(=O)O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C25H21N3O3.C25H23N3O/c29-24(23-16-21(27-28-23)19-9-5-2-6-10-19)26-22-15-18(13-14-20(22)25(30)31)12-11-17-7-3-1-4-8-17;1-18-12-13-20(15-14-19-8-4-2-5-9-19)16-22(18)26-25(29)24-17-23(27-28-24)21-10-6-3-7-11-21/h1-10,13-16H,11-12H2,(H,26,29)(H,27,28)(H,30,31);2-13,16-17H,14-15H2,1H3,(H,26,29)(H,27,28)
InChIKeyZWMFUJFMSRNHOW-UHFFFAOYSA-N
MW792.94 g/mol
LogP10.24
Rot. Bonds13

About N-[2-methyl-5-(2-phenylethyl)phenyl]-3-phenyl-1H-pyrazole-5-carboxamide;4-(2-phenylethyl)-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]benzoic acid

N-[2-methyl-5-(2-phenylethyl)phenyl]-3-phenyl-1H-pyrazole-5-carboxamide;4-(2-phenylethyl)-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]benzoic acid (PubChem CID 91442408) has the molecular formula C50H44N6O4 and a molecular weight of 792.94 g/mol. Its IUPAC name is N-[2-methyl-5-(2-phenylethyl)phenyl]-3-phenyl-1H-pyrazole-5-carboxamide;4-(2-phenylethyl)-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]benzoic acid.

Molecular Properties

Compound NameN-[2-methyl-5-(2-phenylethyl)phenyl]-3-phenyl-1H-pyrazole-5-carboxamide;4-(2-phenylethyl)-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]benzoic acid
PubChem CID91442408
Molecular FormulaC50H44N6O4
Molecular Weight792.94 g/mol
Exact Mass792.34
IUPAC NameN-[2-methyl-5-(2-phenylethyl)phenyl]-3-phenyl-1H-pyrazole-5-carboxamide;4-(2-phenylethyl)-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]benzoic acid
SMILESCc1ccc(CCc2ccccc2)cc1NC(=O)c1cc(-c2ccccc2)n[nH]1.O=C(Nc1cc(CCc2ccccc2)ccc1C(=O)O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C25H21N3O3.C25H23N3O/c29-24(23-16-21(27-28-23)19-9-5-2-6-10-19)26-22-15-18(13-14-20(22)25(30)31)12-11-17-7-3-1-4-8-17;1-18-12-13-20(15-14-19-8-4-2-5-9-19)16-22(18)26-25(29)24-17-23(27-28-24)21-10-6-3-7-11-21/h1-10,13-16H,11-12H2,(H,26,29)(H,27,28)(H,30,31);2-13,16-17H,14-15H2,1H3,(H,26,29)(H,27,28)
InChIKeyZWMFUJFMSRNHOW-UHFFFAOYSA-N
XLogP10.24
TPSA152.86 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.94
LogP ≤ 510.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

4-phenyl-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]benzoic acid
CID 67343979
2-[(3,4-dimethylbenzoyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67342308
2-(2-methylanilino)-4-(2-phenylethyl)benzoic acid
CID 68963998
2-(1,3-benzothiazole-2-carbonylamino)-4-(2-phenylethyl)benzoic acid
CID 67342631
N-[2-methyl-5-(2-phenylethyl)phenyl]-6-piperidin-1-ylpyridine-3-carboxamide;4-(2-phenylethyl)-2-[(6-piperidin-1-ylpyridine-3-carbonyl)amino]benzoic acid
CID 160716851
2-[(2-chlorobenzoyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67344362
4-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzoic acid
CID 67344551
2-methyl-4-(2-phenylethyl)benzoic acid
CID 71133874
N-[(2-methylphenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 8889561
2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]ethylcarbamic acid
CID 118877078
2-[(3-chlorobenzoyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67343164
2-[(3-fluorobenzoyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67344319

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(2-phenylethyl)phenyl]-3-phenyl-1H-pyrazole-5-carboxamide;4-(2-phenylethyl)-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]benzoic acid?
The IUPAC name of N-[2-methyl-5-(2-phenylethyl)phenyl]-3-phenyl-1H-pyrazole-5-carboxamide;4-(2-phenylethyl)-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]benzoic acid (CID 91442408) is N-[2-methyl-5-(2-phenylethyl)phenyl]-3-phenyl-1H-pyrazole-5-carboxamide;4-(2-phenylethyl)-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]benzoic acid.
What is the SMILES notation for N-[2-methyl-5-(2-phenylethyl)phenyl]-3-phenyl-1H-pyrazole-5-carboxamide;4-(2-phenylethyl)-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]benzoic acid?
The canonical SMILES for N-[2-methyl-5-(2-phenylethyl)phenyl]-3-phenyl-1H-pyrazole-5-carboxamide;4-(2-phenylethyl)-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]benzoic acid is Cc1ccc(CCc2ccccc2)cc1NC(=O)c1cc(-c2ccccc2)n[nH]1.O=C(Nc1cc(CCc2ccccc2)ccc1C(=O)O)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of N-[2-methyl-5-(2-phenylethyl)phenyl]-3-phenyl-1H-pyrazole-5-carboxamide;4-(2-phenylethyl)-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]benzoic acid?
The InChIKey is ZWMFUJFMSRNHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3.C25H23N3O/c29-24(23-16-21(27-28-23)19-9-5-2-6-10-19)26-22-15-18(13-14-20(22)25(30)31)12-11-17-7-3-1-4-8-17;1-18-12-13-20(15-14-19-8-4-2-5-9-19)16-22(18)26-25(29)24-17-23(27-28-24)21-10-6-3-7-11-21/h1-10,13-16H,11-12H2,(H,26,29)(H,27,28)(H,30,31);2-13,16-17H,14-15H2,1H3,(H,26,29)(H,27,28).
What are the key properties of N-[2-methyl-5-(2-phenylethyl)phenyl]-3-phenyl-1H-pyrazole-5-carboxamide;4-(2-phenylethyl)-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]benzoic acid?
N-[2-methyl-5-(2-phenylethyl)phenyl]-3-phenyl-1H-pyrazole-5-carboxamide;4-(2-phenylethyl)-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]benzoic acid has a molecular weight of 792.94 g/mol, XLogP of 10.24, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(2-phenylethyl)phenyl]-3-phenyl-1H-pyrazole-5-carboxamide;4-(2-phenylethyl)-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]benzoic acid is sourced from PubChem (CID 91442408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).