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

C16H20BrClN4OS — CID 119935618

IUPACN-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride
SMILESCl.O=C(CC1CSCCN1)Nc1ccnn1Cc1ccc(Br)cc1
InChIInChI=1S/C16H19BrN4OS.ClH/c17-13-3-1-12(2-4-13)10-21-15(5-6-19-21)20-16(22)9-14-11-23-8-7-18-14;/h1-6,14,18H,7-11H2,(H,20,22);1H
InChIKeyKZMJNGFFGOOFCY-UHFFFAOYSA-N
MW431.79 g/mol
LogP3.15
Rot. Bonds5

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

N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride (PubChem CID 119935618) has the molecular formula C16H20BrClN4OS and a molecular weight of 431.79 g/mol. Its IUPAC name is N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride
PubChem CID119935618
Molecular FormulaC16H20BrClN4OS
Molecular Weight431.79 g/mol
Exact Mass430.02
IUPAC NameN-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride
SMILESCl.O=C(CC1CSCCN1)Nc1ccnn1Cc1ccc(Br)cc1
InChIInChI=1S/C16H19BrN4OS.ClH/c17-13-3-1-12(2-4-13)10-21-15(5-6-19-21)20-16(22)9-14-11-23-8-7-18-14;/h1-6,14,18H,7-11H2,(H,20,22);1H
InChIKeyKZMJNGFFGOOFCY-UHFFFAOYSA-N
XLogP3.15
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.79
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride?
The IUPAC name of N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride (CID 119935618) is N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride.
What is the SMILES notation for N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride?
The canonical SMILES for N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride is Cl.O=C(CC1CSCCN1)Nc1ccnn1Cc1ccc(Br)cc1.
What is the InChIKey of N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride?
The InChIKey is KZMJNGFFGOOFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4OS.ClH/c17-13-3-1-12(2-4-13)10-21-15(5-6-19-21)20-16(22)9-14-11-23-8-7-18-14;/h1-6,14,18H,7-11H2,(H,20,22);1H.
What are the key properties of N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride?
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride has a molecular weight of 431.79 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride is sourced from PubChem (CID 119935618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).