(3S,4S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3,4-dihydroxypiperidine-1-carboxamide

C17H21ClN4O3 — CID 118791693

IUPAC(3S,4S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3,4-dihydroxypiperidine-1-carboxamide
SMILESCc1cc(NC(=O)N2CC[C@H](O)[C@@H](O)C2)n(Cc2ccccc2Cl)n1
InChIInChI=1S/C17H21ClN4O3/c1-11-8-16(19-17(25)21-7-6-14(23)15(24)10-21)22(20-11)9-12-4-2-3-5-13(12)18/h2-5,8,14-15,23-24H,6-7,9-10H2,1H3,(H,19,25)/t14-,15-/m0/s1
InChIKeyNWEGEQAVOJBCMT-GJZGRUSLSA-N
MW364.83 g/mol
LogP1.85
Rot. Bonds3

About (3S,4S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3,4-dihydroxypiperidine-1-carboxamide

(3S,4S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3,4-dihydroxypiperidine-1-carboxamide (PubChem CID 118791693) has the molecular formula C17H21ClN4O3 and a molecular weight of 364.83 g/mol. Its IUPAC name is (3S,4S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3,4-dihydroxypiperidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3,4-dihydroxypiperidine-1-carboxamide
PubChem CID118791693
Molecular FormulaC17H21ClN4O3
Molecular Weight364.83 g/mol
Exact Mass364.13
IUPAC Name(3S,4S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3,4-dihydroxypiperidine-1-carboxamide
SMILESCc1cc(NC(=O)N2CC[C@H](O)[C@@H](O)C2)n(Cc2ccccc2Cl)n1
InChIInChI=1S/C17H21ClN4O3/c1-11-8-16(19-17(25)21-7-6-14(23)15(24)10-21)22(20-11)9-12-4-2-3-5-13(12)18/h2-5,8,14-15,23-24H,6-7,9-10H2,1H3,(H,19,25)/t14-,15-/m0/s1
InChIKeyNWEGEQAVOJBCMT-GJZGRUSLSA-N
XLogP1.85
TPSA90.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075426
(3S)-N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 125179775
N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-cyanobenzamide
CID 155916587
4-(hydroxymethyl)-N-[5-methyl-2-(pyridin-2-ylmethyl)pyrazol-3-yl]piperidine-1-carboxamide
CID 111859405
N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 171315682
N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 155909032
(3R)-N-[1-[(2-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-3-(methoxymethyl)piperidine-1-carboxamide
CID 125162851
[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119538942
(3S)-1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124695932
[(3R)-3-aminopyrrolidin-1-yl]-[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 119412023
(2S)-2-(aminomethyl)-N-[1-[(2-chlorophenyl)methyl]-4-methylpyrazol-5-yl]piperidine-1-carboxamide
CID 125156367
1-[(2-chlorophenyl)methyl]-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-5-oxopyrrolidine-3-carbohydrazide
CID 24819671

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3,4-dihydroxypiperidine-1-carboxamide?
The IUPAC name of (3S,4S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3,4-dihydroxypiperidine-1-carboxamide (CID 118791693) is (3S,4S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3,4-dihydroxypiperidine-1-carboxamide.
What is the SMILES notation for (3S,4S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3,4-dihydroxypiperidine-1-carboxamide?
The canonical SMILES for (3S,4S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3,4-dihydroxypiperidine-1-carboxamide is Cc1cc(NC(=O)N2CC[C@H](O)[C@@H](O)C2)n(Cc2ccccc2Cl)n1.
What is the InChIKey of (3S,4S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3,4-dihydroxypiperidine-1-carboxamide?
The InChIKey is NWEGEQAVOJBCMT-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H21ClN4O3/c1-11-8-16(19-17(25)21-7-6-14(23)15(24)10-21)22(20-11)9-12-4-2-3-5-13(12)18/h2-5,8,14-15,23-24H,6-7,9-10H2,1H3,(H,19,25)/t14-,15-/m0/s1.
What are the key properties of (3S,4S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3,4-dihydroxypiperidine-1-carboxamide?
(3S,4S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3,4-dihydroxypiperidine-1-carboxamide has a molecular weight of 364.83 g/mol, XLogP of 1.85, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3,4-dihydroxypiperidine-1-carboxamide is sourced from PubChem (CID 118791693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).