(2S)-N-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-3-oxopiperazine-1-carboxamide

C17H20ClN5O2 — CID 125166531

IUPAC(2S)-N-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCNC(=O)[C@@H]2C)n(Cc2cccc(Cl)c2)n1
InChIInChI=1S/C17H20ClN5O2/c1-11-8-15(20-17(25)22-7-6-19-16(24)12(22)2)23(21-11)10-13-4-3-5-14(18)9-13/h3-5,8-9,12H,6-7,10H2,1-2H3,(H,19,24)(H,20,25)/t12-/m0/s1
InChIKeyMSJZRBLKDKANMC-LBPRGKRZSA-N
MW361.83 g/mol
LogP2.25
Rot. Bonds3

About (2S)-N-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-3-oxopiperazine-1-carboxamide

(2S)-N-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 125166531) has the molecular formula C17H20ClN5O2 and a molecular weight of 361.83 g/mol. Its IUPAC name is (2S)-N-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID125166531
Molecular FormulaC17H20ClN5O2
Molecular Weight361.83 g/mol
Exact Mass361.13
IUPAC Name(2S)-N-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCNC(=O)[C@@H]2C)n(Cc2cccc(Cl)c2)n1
InChIInChI=1S/C17H20ClN5O2/c1-11-8-15(20-17(25)22-7-6-19-16(24)12(22)2)23(21-11)10-13-4-3-5-14(18)9-13/h3-5,8-9,12H,6-7,10H2,1-2H3,(H,19,24)(H,20,25)/t12-/m0/s1
InChIKeyMSJZRBLKDKANMC-LBPRGKRZSA-N
XLogP2.25
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82297625
2-benzyl-N-(2-cyclopentyl-5-methylpyrazol-3-yl)-3-oxopiperazine-1-carboxamide
CID 72933841
1-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-ethylsulfonylethyl)urea
CID 74234130
4-(2-ethyl-5-methylpyrazole-3-carbonyl)-3-methylpiperazin-2-one
CID 63662892
1-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075426
N-(2-benzyl-5-methylpyrazol-3-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide
CID 118769035
(2R)-N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 100627057
(2S)-2-methyl-3-oxo-N-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]piperazine-1-carboxamide
CID 95759921
methyl 2-[(2R)-1-[(3-chlorophenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 29231928
(2R)-N-(3-chlorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 40769227
N-(2-benzyl-5-methylpyrazol-3-yl)-2-(3-chlorophenoxy)propanamide
CID 45154155
N-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-ethyl-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 44822092

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2S)-N-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 125166531) is (2S)-N-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2S)-N-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2S)-N-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-3-oxopiperazine-1-carboxamide is Cc1cc(NC(=O)N2CCNC(=O)[C@@H]2C)n(Cc2cccc(Cl)c2)n1.
What is the InChIKey of (2S)-N-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is MSJZRBLKDKANMC-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20ClN5O2/c1-11-8-15(20-17(25)22-7-6-19-16(24)12(22)2)23(21-11)10-13-4-3-5-14(18)9-13/h3-5,8-9,12H,6-7,10H2,1-2H3,(H,19,24)(H,20,25)/t12-/m0/s1.
What are the key properties of (2S)-N-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-3-oxopiperazine-1-carboxamide?
(2S)-N-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 361.83 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 125166531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).