N-[(2S)-2-amino-2-phenylethyl]-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxamide

C20H21ClN4O — CID 99815533

IUPACN-[(2S)-2-amino-2-phenylethyl]-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2cccc(Cl)c2)cc1C(=O)NC[C@@H](N)c1ccccc1
InChIInChI=1S/C20H21ClN4O/c1-14-18(13-25(24-14)12-15-6-5-9-17(21)10-15)20(26)23-11-19(22)16-7-3-2-4-8-16/h2-10,13,19H,11-12,22H2,1H3,(H,23,26)/t19-/m1/s1
InChIKeyLIMCBAJYNOYYJZ-LJQANCHMSA-N
MW368.87 g/mol
LogP3.32
Rot. Bonds6

About N-[(2S)-2-amino-2-phenylethyl]-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxamide

N-[(2S)-2-amino-2-phenylethyl]-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxamide (PubChem CID 99815533) has the molecular formula C20H21ClN4O and a molecular weight of 368.87 g/mol. Its IUPAC name is N-[(2S)-2-amino-2-phenylethyl]-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-amino-2-phenylethyl]-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxamide
PubChem CID99815533
Molecular FormulaC20H21ClN4O
Molecular Weight368.87 g/mol
Exact Mass368.14
IUPAC NameN-[(2S)-2-amino-2-phenylethyl]-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2cccc(Cl)c2)cc1C(=O)NC[C@@H](N)c1ccccc1
InChIInChI=1S/C20H21ClN4O/c1-14-18(13-25(24-14)12-15-6-5-9-17(21)10-15)20(26)23-11-19(22)16-7-3-2-4-8-16/h2-10,13,19H,11-12,22H2,1H3,(H,23,26)/t19-/m1/s1
InChIKeyLIMCBAJYNOYYJZ-LJQANCHMSA-N
XLogP3.32
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-2-amino-2-phenylethyl]-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-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

1-[(3-chlorophenyl)methyl]-N-[(1-hydroxycyclobutyl)methyl]-3-methylpyrazole-4-carboxamide
CID 111744567
4-[[[1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 171854591
ethyl 4-[1-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2,4-dioxobutanoate
CID 70014300
1-[(3-chlorophenyl)methyl]-3,4-dimethylpyrazole
CID 143458745
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 19474947
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-benzyl-5-methylpyrazole-4-carboxamide
CID 119526949
N-(2-amino-2-phenylethyl)-4-chloro-1-methylpyrrole-2-carboxamide
CID 55177350
1-benzyl-N-(2-hydroxypropyl)-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 78803173
3-tert-butyl-1-[(3-chlorophenyl)methyl]pyrazole-4-carboxylic acid
CID 63278823
3-methyl-1-[(3-methylphenyl)methyl]pyrazole-4-carboxylic acid
CID 63274913
1-benzyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide
CID 42916251
1-benzyl-N'-(3-chlorophenyl)-3-(4-methylphenyl)pyrazole-4-carbohydrazide
CID 43021494

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-2-phenylethyl]-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(2S)-2-amino-2-phenylethyl]-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxamide (CID 99815533) is N-[(2S)-2-amino-2-phenylethyl]-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-amino-2-phenylethyl]-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(2S)-2-amino-2-phenylethyl]-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxamide is Cc1nn(Cc2cccc(Cl)c2)cc1C(=O)NC[C@@H](N)c1ccccc1.
What is the InChIKey of N-[(2S)-2-amino-2-phenylethyl]-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
The InChIKey is LIMCBAJYNOYYJZ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H21ClN4O/c1-14-18(13-25(24-14)12-15-6-5-9-17(21)10-15)20(26)23-11-19(22)16-7-3-2-4-8-16/h2-10,13,19H,11-12,22H2,1H3,(H,23,26)/t19-/m1/s1.
What are the key properties of N-[(2S)-2-amino-2-phenylethyl]-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
N-[(2S)-2-amino-2-phenylethyl]-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxamide has a molecular weight of 368.87 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-2-phenylethyl]-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 99815533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).