1-(4-bromophenyl)sulfanyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)propan-2-one

C14H14BrClN2OS — CID 66057256

IUPAC1-(4-bromophenyl)sulfanyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)propan-2-one
SMILESCc1nn(C)c(CC(=O)CSc2ccc(Br)cc2)c1Cl
InChIInChI=1S/C14H14BrClN2OS/c1-9-14(16)13(18(2)17-9)7-11(19)8-20-12-5-3-10(15)4-6-12/h3-6H,7-8H2,1-2H3
InChIKeyJYDUJHQNIYCJOM-UHFFFAOYSA-N
MW373.70 g/mol
LogP4.05
Rot. Bonds5

About 1-(4-bromophenyl)sulfanyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)propan-2-one

1-(4-bromophenyl)sulfanyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)propan-2-one (PubChem CID 66057256) has the molecular formula C14H14BrClN2OS and a molecular weight of 373.70 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfanyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfanyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)propan-2-one
PubChem CID66057256
Molecular FormulaC14H14BrClN2OS
Molecular Weight373.70 g/mol
Exact Mass371.97
IUPAC Name1-(4-bromophenyl)sulfanyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)propan-2-one
SMILESCc1nn(C)c(CC(=O)CSc2ccc(Br)cc2)c1Cl
InChIInChI=1S/C14H14BrClN2OS/c1-9-14(16)13(18(2)17-9)7-11(19)8-20-12-5-3-10(15)4-6-12/h3-6H,7-8H2,1-2H3
InChIKeyJYDUJHQNIYCJOM-UHFFFAOYSA-N
XLogP4.05
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.70
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one
CID 66051313
1-(4-Chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one
CID 66051504
1-(4-Bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one
CID 66051695
1-(4-Bromo-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one
CID 66052855
1-(4-Bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one
CID 66053624
1-(4-Chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one
CID 66053634
1-(4-Bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-one
CID 66070799
1-(4-Bromo-1,3-dimethylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-one
CID 66071158
1-(4-Bromo-1,3-dimethylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-one
CID 66071425
1-(4-Chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-one
CID 66071435
1-(4-Bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-one
CID 66071772
1-(4-Chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-one
CID 66072201

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfanyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)propan-2-one?
The IUPAC name of 1-(4-bromophenyl)sulfanyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)propan-2-one (CID 66057256) is 1-(4-bromophenyl)sulfanyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)propan-2-one.
What is the SMILES notation for 1-(4-bromophenyl)sulfanyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)propan-2-one?
The canonical SMILES for 1-(4-bromophenyl)sulfanyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)propan-2-one is Cc1nn(C)c(CC(=O)CSc2ccc(Br)cc2)c1Cl.
What is the InChIKey of 1-(4-bromophenyl)sulfanyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)propan-2-one?
The InChIKey is JYDUJHQNIYCJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN2OS/c1-9-14(16)13(18(2)17-9)7-11(19)8-20-12-5-3-10(15)4-6-12/h3-6H,7-8H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)sulfanyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)propan-2-one?
1-(4-bromophenyl)sulfanyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)propan-2-one has a molecular weight of 373.70 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfanyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)propan-2-one is sourced from PubChem (CID 66057256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).