[2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-thiomorpholin-4-ylmethanone

C15H16ClN3O2S — CID 4776307

IUPAC[2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1ccnn1COc1ccc(Cl)cc1)N1CCSCC1
InChIInChI=1S/C15H16ClN3O2S/c16-12-1-3-13(4-2-12)21-11-19-14(5-6-17-19)15(20)18-7-9-22-10-8-18/h1-6H,7-11H2
InChIKeyWQMWWOPQMJFQKP-UHFFFAOYSA-N
MW337.83 g/mol
LogP2.76
Rot. Bonds4

About [2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-thiomorpholin-4-ylmethanone

[2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-thiomorpholin-4-ylmethanone (PubChem CID 4776307) has the molecular formula C15H16ClN3O2S and a molecular weight of 337.83 g/mol. Its IUPAC name is [2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-thiomorpholin-4-ylmethanone
PubChem CID4776307
Molecular FormulaC15H16ClN3O2S
Molecular Weight337.83 g/mol
Exact Mass337.07
IUPAC Name[2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1ccnn1COc1ccc(Cl)cc1)N1CCSCC1
InChIInChI=1S/C15H16ClN3O2S/c16-12-1-3-13(4-2-12)21-11-19-14(5-6-17-19)15(20)18-7-9-22-10-8-18/h1-6H,7-11H2
InChIKeyWQMWWOPQMJFQKP-UHFFFAOYSA-N
XLogP2.76
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-Chloro-2-methylpyrazol-3-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 6469727
1-[(2-Chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 4773972
{1-[(4-chlorophenoxy)methyl]-1H-pyrazol-5-yl}(morpholin-4-yl)methanone
CID 4776382
{1-[(4-chlorophenoxy)methyl]-1H-pyrazol-5-yl}(pyrrolidin-1-yl)methanone
CID 4863056
N-butan-2-yl-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19265186
(4-Methylpiperidin-1-yl)-[1-(phenoxymethyl)pyrazol-3-yl]methanone
CID 35325384
[1-[(4-Fluorophenoxy)methyl]pyrazol-3-yl]-(4-propylpiperazin-1-yl)methanone
CID 35325968
1-[(2-chlorophenoxy)methyl]-N,N-dimethylpyrazole-3-carboxamide
CID 35528857
N-tert-butyl-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 35529635
N,N-diethyl-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 39854424
1-[(2,6-dichlorophenoxy)methyl]-N,N-diethylpyrazole-3-carboxamide
CID 39854432
1-[(2,3-dichlorophenoxy)methyl]-N,N-diethylpyrazole-3-carboxamide
CID 39854581

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-thiomorpholin-4-ylmethanone (CID 4776307) is [2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-thiomorpholin-4-ylmethanone is O=C(c1ccnn1COc1ccc(Cl)cc1)N1CCSCC1.
What is the InChIKey of [2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is WQMWWOPQMJFQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2S/c16-12-1-3-13(4-2-12)21-11-19-14(5-6-17-19)15(20)18-7-9-22-10-8-18/h1-6H,7-11H2.
What are the key properties of [2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-thiomorpholin-4-ylmethanone?
[2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 337.83 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 4776307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).