[4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone

C16H13BrN2OS2 — CID 979815

IUPAC[4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone
SMILESCc1nn(C(=O)c2cccs2)c(C)c1Sc1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2OS2/c1-10-15(22-13-7-5-12(17)6-8-13)11(2)19(18-10)16(20)14-4-3-9-21-14/h3-9H,1-2H3
InChIKeyNYBVYECTYZMDMS-UHFFFAOYSA-N
MW393.33 g/mol
LogP5.16
Rot. Bonds3

About [4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone

[4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone (PubChem CID 979815) has the molecular formula C16H13BrN2OS2 and a molecular weight of 393.33 g/mol. Its IUPAC name is [4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone
PubChem CID979815
Molecular FormulaC16H13BrN2OS2
Molecular Weight393.33 g/mol
Exact Mass391.97
IUPAC Name[4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone
SMILESCc1nn(C(=O)c2cccs2)c(C)c1Sc1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2OS2/c1-10-15(22-13-7-5-12(17)6-8-13)11(2)19(18-10)16(20)14-4-3-9-21-14/h3-9H,1-2H3
InChIKeyNYBVYECTYZMDMS-UHFFFAOYSA-N
XLogP5.16
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.33
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dimethyl-1-(2-thienylcarbonyl)-1H-pyrazole
CID 730456
[4-(4-Bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 1540802
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-bromothiophene-2-carboxamide
CID 10116899
(4-Bromo-3,5-dimethylpyrazol-1-yl)-thiophen-2-ylmethanone
CID 831999
5-bromo-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]thiophene-2-carboxamide
CID 55891505
(3-Methyl-5-phenyl-4-phenylsulfanylpyrazol-1-yl)-thiophen-2-ylmethanone
CID 1540819
(3,5-Dimethyl-4-phenylsulfanyl-pyrazol-1-YL)-thiophen-2-YL-methanone
CID 2136447
[4-(4-Chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone
CID 2860630
(4,5-dibromothiophen-2-yl)(3,5-dimethyl-1H-pyrazol-1-yl)methanone
CID 4768941
(3,5-dimethyl-1H-pyrazol-1-yl)(5-methylthiophen-2-yl)methanone
CID 17337753
(E)-1-(4-bromothiophen-2-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 19569444
5-bromo-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide
CID 28243233

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone (CID 979815) is [4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone is Cc1nn(C(=O)c2cccs2)c(C)c1Sc1ccc(Br)cc1.
What is the InChIKey of [4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone?
The InChIKey is NYBVYECTYZMDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2OS2/c1-10-15(22-13-7-5-12(17)6-8-13)11(2)19(18-10)16(20)14-4-3-9-21-14/h3-9H,1-2H3.
What are the key properties of [4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone?
[4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone has a molecular weight of 393.33 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 979815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).