(2S,3S)-N-[1-(4-chlorophenyl)pyrazol-3-yl]-3-methyl-1,4-dioxane-2-carboxamide

C15H16ClN3O3 — CID 136586600

IUPAC(2S,3S)-N-[1-(4-chlorophenyl)pyrazol-3-yl]-3-methyl-1,4-dioxane-2-carboxamide
SMILESC[C@@H]1OCCO[C@@H]1C(=O)Nc1ccn(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H16ClN3O3/c1-10-14(22-9-8-21-10)15(20)17-13-6-7-19(18-13)12-4-2-11(16)3-5-12/h2-7,10,14H,8-9H2,1H3,(H,17,18,20)/t10-,14-/m0/s1
InChIKeyDFSSJYUEJOHENM-HZMBPMFUSA-N
MW321.76 g/mol
LogP2.27
Rot. Bonds3

About (2S,3S)-N-[1-(4-chlorophenyl)pyrazol-3-yl]-3-methyl-1,4-dioxane-2-carboxamide

(2S,3S)-N-[1-(4-chlorophenyl)pyrazol-3-yl]-3-methyl-1,4-dioxane-2-carboxamide (PubChem CID 136586600) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is (2S,3S)-N-[1-(4-chlorophenyl)pyrazol-3-yl]-3-methyl-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[1-(4-chlorophenyl)pyrazol-3-yl]-3-methyl-1,4-dioxane-2-carboxamide
PubChem CID136586600
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name(2S,3S)-N-[1-(4-chlorophenyl)pyrazol-3-yl]-3-methyl-1,4-dioxane-2-carboxamide
SMILESC[C@@H]1OCCO[C@@H]1C(=O)Nc1ccn(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H16ClN3O3/c1-10-14(22-9-8-21-10)15(20)17-13-6-7-19(18-13)12-4-2-11(16)3-5-12/h2-7,10,14H,8-9H2,1H3,(H,17,18,20)/t10-,14-/m0/s1
InChIKeyDFSSJYUEJOHENM-HZMBPMFUSA-N
XLogP2.27
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-N-[1-(4-chlorophenyl)pyrazol-3-yl]-3-methyl-1,4-dioxane-2-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

N-[2-(4-chlorophenyl)pyrazol-3-yl]-2-methoxyacetamide
CID 71993390
N-[2-(4-chlorophenyl)pyrazol-3-yl]-2-(2-methoxyethoxy)acetamide
CID 71993387
N-[2-(4-chlorophenyl)pyrazol-3-yl]-3-ethoxypropanamide
CID 72118219
(2S)-4-[[1-(2,4-dichlorophenyl)pyrazol-3-yl]carbamoyl]morpholine-2-carboxylic acid
CID 164637700
N-[2-(3-fluorophenyl)pyrazol-3-yl]-2-(oxan-2-ylmethoxy)propanamide
CID 121548374
(2S)-N-[2-(3-fluorophenyl)pyrazol-3-yl]-2-[[(2S)-oxan-2-yl]methoxy]propanamide
CID 124617034
(2R)-N-[2-(3-fluorophenyl)pyrazol-3-yl]-2-[[(2S)-oxan-2-yl]methoxy]propanamide
CID 124617035
(2S)-N-[2-(3-fluorophenyl)pyrazol-3-yl]-2-[[(2R)-oxan-2-yl]methoxy]propanamide
CID 124617036
(2R)-N-[2-(3-fluorophenyl)pyrazol-3-yl]-2-[[(2R)-oxan-2-yl]methoxy]propanamide
CID 124617037
N-[1-(3-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-1,4-dioxane-2-carboxamide
CID 46995300
N-(1-(3,4-dichlorophenyl)-1H-pyrazol-3-yl)-2-morpholinoacetamide
CID 24743570
N-[1-(4-chlorophenyl)pyrazol-3-yl]acetamide
CID 57180087

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[1-(4-chlorophenyl)pyrazol-3-yl]-3-methyl-1,4-dioxane-2-carboxamide?
The IUPAC name of (2S,3S)-N-[1-(4-chlorophenyl)pyrazol-3-yl]-3-methyl-1,4-dioxane-2-carboxamide (CID 136586600) is (2S,3S)-N-[1-(4-chlorophenyl)pyrazol-3-yl]-3-methyl-1,4-dioxane-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-[1-(4-chlorophenyl)pyrazol-3-yl]-3-methyl-1,4-dioxane-2-carboxamide?
The canonical SMILES for (2S,3S)-N-[1-(4-chlorophenyl)pyrazol-3-yl]-3-methyl-1,4-dioxane-2-carboxamide is C[C@@H]1OCCO[C@@H]1C(=O)Nc1ccn(-c2ccc(Cl)cc2)n1.
What is the InChIKey of (2S,3S)-N-[1-(4-chlorophenyl)pyrazol-3-yl]-3-methyl-1,4-dioxane-2-carboxamide?
The InChIKey is DFSSJYUEJOHENM-HZMBPMFUSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-10-14(22-9-8-21-10)15(20)17-13-6-7-19(18-13)12-4-2-11(16)3-5-12/h2-7,10,14H,8-9H2,1H3,(H,17,18,20)/t10-,14-/m0/s1.
What are the key properties of (2S,3S)-N-[1-(4-chlorophenyl)pyrazol-3-yl]-3-methyl-1,4-dioxane-2-carboxamide?
(2S,3S)-N-[1-(4-chlorophenyl)pyrazol-3-yl]-3-methyl-1,4-dioxane-2-carboxamide has a molecular weight of 321.76 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[1-(4-chlorophenyl)pyrazol-3-yl]-3-methyl-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 136586600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).