[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone

C16H18ClN3OS — CID 166209849

IUPAC[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone
SMILESCC1SCCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)C1C
InChIInChI=1S/C16H18ClN3OS/c1-10-11(2)22-8-7-20(10)16(21)15-9-14(18-19-15)12-3-5-13(17)6-4-12/h3-6,9-11H,7-8H2,1-2H3,(H,18,19)
InChIKeyDQPDZMYIOBSARH-UHFFFAOYSA-N
MW335.86 g/mol
LogP3.70
Rot. Bonds2

About [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone

[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone (PubChem CID 166209849) has the molecular formula C16H18ClN3OS and a molecular weight of 335.86 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone
PubChem CID166209849
Molecular FormulaC16H18ClN3OS
Molecular Weight335.86 g/mol
Exact Mass335.09
IUPAC Name[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone
SMILESCC1SCCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)C1C
InChIInChI=1S/C16H18ClN3OS/c1-10-11(2)22-8-7-20(10)16(21)15-9-14(18-19-15)12-3-5-13(17)6-4-12/h3-6,9-11H,7-8H2,1-2H3,(H,18,19)
InChIKeyDQPDZMYIOBSARH-UHFFFAOYSA-N
XLogP3.70
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-2-carboxylate
CID 86919843
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(4-methoxypiperidin-1-yl)methanone
CID 56810856
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538857
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(1,4-diazepan-1-yl)methanone
CID 119414620
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 70848800
(2,3-dimethylthiomorpholin-4-yl)-(2-fluoro-5-methylphenyl)methanone
CID 113238099
(2S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]azetidine-2-carboxylic acid
CID 97274526
(4-chlorophenyl)-[4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 20910976
1-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylic acid
CID 154743582
5-[(2R,3R)-2,3-dimethylthiomorpholine-4-carbonyl]-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 95967740
(3-aminopiperidin-1-yl)-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
CID 119377654
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 124611221

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone?
The IUPAC name of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone (CID 166209849) is [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone is CC1SCCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)C1C.
What is the InChIKey of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone?
The InChIKey is DQPDZMYIOBSARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3OS/c1-10-11(2)22-8-7-20(10)16(21)15-9-14(18-19-15)12-3-5-13(17)6-4-12/h3-6,9-11H,7-8H2,1-2H3,(H,18,19).
What are the key properties of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone?
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone has a molecular weight of 335.86 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 166209849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).