N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride

C16H19Cl2FN4OS — CID 119938989

IUPACN-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride
SMILESCl.O=C(CC1CSCCN1)Nc1ccnn1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C16H18ClFN4OS.ClH/c17-13-2-1-11(7-14(13)18)9-22-15(3-4-20-22)21-16(23)8-12-10-24-6-5-19-12;/h1-4,7,12,19H,5-6,8-10H2,(H,21,23);1H
InChIKeyKKKJKHUBDPWXOB-UHFFFAOYSA-N
MW405.33 g/mol
LogP3.18
Rot. Bonds5

About N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride

N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride (PubChem CID 119938989) has the molecular formula C16H19Cl2FN4OS and a molecular weight of 405.33 g/mol. Its IUPAC name is N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride
PubChem CID119938989
Molecular FormulaC16H19Cl2FN4OS
Molecular Weight405.33 g/mol
Exact Mass404.06
IUPAC NameN-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride
SMILESCl.O=C(CC1CSCCN1)Nc1ccnn1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C16H18ClFN4OS.ClH/c17-13-2-1-11(7-14(13)18)9-22-15(3-4-20-22)21-16(23)8-12-10-24-6-5-19-12;/h1-4,7,12,19H,5-6,8-10H2,(H,21,23);1H
InChIKeyKKKJKHUBDPWXOB-UHFFFAOYSA-N
XLogP3.18
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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(2S,4S)-N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120632019
N-(2-benzyl-5-methylpyrazol-3-yl)-2-thiomorpholin-3-ylacetamide
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N-(3,5-difluorophenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935785
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N-[2-(4-chlorophenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 66423074
2-thiomorpholin-3-yl-N-(3,4,5-trifluorophenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride?
The IUPAC name of N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride (CID 119938989) is N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride.
What is the SMILES notation for N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride?
The canonical SMILES for N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride is Cl.O=C(CC1CSCCN1)Nc1ccnn1Cc1ccc(Cl)c(F)c1.
What is the InChIKey of N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride?
The InChIKey is KKKJKHUBDPWXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4OS.ClH/c17-13-2-1-11(7-14(13)18)9-22-15(3-4-20-22)21-16(23)8-12-10-24-6-5-19-12;/h1-4,7,12,19H,5-6,8-10H2,(H,21,23);1H.
What are the key properties of N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride?
N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride has a molecular weight of 405.33 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride is sourced from PubChem (CID 119938989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).