N-[(1R)-3-amino-1-(2-chlorophenyl)-3-oxopropyl]-5-benzyl-1-methylpyrazole-4-carboxamide

C21H21ClN4O2 — CID 166216619

IUPACN-[(1R)-3-amino-1-(2-chlorophenyl)-3-oxopropyl]-5-benzyl-1-methylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)N[C@H](CC(N)=O)c2ccccc2Cl)c1Cc1ccccc1
InChIInChI=1S/C21H21ClN4O2/c1-26-19(11-14-7-3-2-4-8-14)16(13-24-26)21(28)25-18(12-20(23)27)15-9-5-6-10-17(15)22/h2-10,13,18H,11-12H2,1H3,(H2,23,27)(H,25,28)/t18-/m1/s1
InChIKeyYJGINTRICMKYTI-GOSISDBHSA-N
MW396.88 g/mol
LogP3.01
Rot. Bonds7

About N-[(1R)-3-amino-1-(2-chlorophenyl)-3-oxopropyl]-5-benzyl-1-methylpyrazole-4-carboxamide

N-[(1R)-3-amino-1-(2-chlorophenyl)-3-oxopropyl]-5-benzyl-1-methylpyrazole-4-carboxamide (PubChem CID 166216619) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is N-[(1R)-3-amino-1-(2-chlorophenyl)-3-oxopropyl]-5-benzyl-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-3-amino-1-(2-chlorophenyl)-3-oxopropyl]-5-benzyl-1-methylpyrazole-4-carboxamide
PubChem CID166216619
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC NameN-[(1R)-3-amino-1-(2-chlorophenyl)-3-oxopropyl]-5-benzyl-1-methylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)N[C@H](CC(N)=O)c2ccccc2Cl)c1Cc1ccccc1
InChIInChI=1S/C21H21ClN4O2/c1-26-19(11-14-7-3-2-4-8-14)16(13-24-26)21(28)25-18(12-20(23)27)15-9-5-6-10-17(15)22/h2-10,13,18H,11-12H2,1H3,(H2,23,27)(H,25,28)/t18-/m1/s1
InChIKeyYJGINTRICMKYTI-GOSISDBHSA-N
XLogP3.01
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-benzyl-N-(1-hydroxy-3-pyridin-3-ylpropan-2-yl)-1-methylpyrazole-4-carboxamide
CID 166237556
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CID 167973640
N-[2-amino-2-(2,4-difluorophenyl)ethyl]-5-benzyl-1-methylpyrazole-4-carboxamide
CID 166327534
5-[(4-chlorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 14747589
(3R)-3-(2-chlorophenyl)-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoic acid
CID 97215063
5-benzyl-1-methyl-N-[(6-oxo-1H-pyridin-3-yl)methyl]pyrazole-4-carboxamide
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5-benzyl-1-methyl-N-[1-[3-(methylsulfamoyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 166233647
N-(2-chloro-1-phenylethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 114300138
5-benzyl-1-methyl-N-[1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]pyrazole-4-carboxamide
CID 166324368
5-benzyl-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-1-methylpyrazole-4-carboxamide
CID 166349647
N-[(1R)-3-amino-1-(2-chlorophenyl)-3-oxopropyl]-2-(aminomethyl)-1,3-oxazole-4-carboxamide
CID 166369151
(3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-(1-methylpyrazol-4-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-amino-1-(2-chlorophenyl)-3-oxopropyl]-5-benzyl-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(1R)-3-amino-1-(2-chlorophenyl)-3-oxopropyl]-5-benzyl-1-methylpyrazole-4-carboxamide (CID 166216619) is N-[(1R)-3-amino-1-(2-chlorophenyl)-3-oxopropyl]-5-benzyl-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(1R)-3-amino-1-(2-chlorophenyl)-3-oxopropyl]-5-benzyl-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(1R)-3-amino-1-(2-chlorophenyl)-3-oxopropyl]-5-benzyl-1-methylpyrazole-4-carboxamide is Cn1ncc(C(=O)N[C@H](CC(N)=O)c2ccccc2Cl)c1Cc1ccccc1.
What is the InChIKey of N-[(1R)-3-amino-1-(2-chlorophenyl)-3-oxopropyl]-5-benzyl-1-methylpyrazole-4-carboxamide?
The InChIKey is YJGINTRICMKYTI-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-26-19(11-14-7-3-2-4-8-14)16(13-24-26)21(28)25-18(12-20(23)27)15-9-5-6-10-17(15)22/h2-10,13,18H,11-12H2,1H3,(H2,23,27)(H,25,28)/t18-/m1/s1.
What are the key properties of N-[(1R)-3-amino-1-(2-chlorophenyl)-3-oxopropyl]-5-benzyl-1-methylpyrazole-4-carboxamide?
N-[(1R)-3-amino-1-(2-chlorophenyl)-3-oxopropyl]-5-benzyl-1-methylpyrazole-4-carboxamide has a molecular weight of 396.88 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-amino-1-(2-chlorophenyl)-3-oxopropyl]-5-benzyl-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 166216619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).