[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-thiophen-2-ylmethanone

C15H11BrN2OS — CID 135027502

IUPAC[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-thiophen-2-ylmethanone
SMILESCc1nn(-c2ccc(Br)cc2)cc1C(=O)c1cccs1
InChIInChI=1S/C15H11BrN2OS/c1-10-13(15(19)14-3-2-8-20-14)9-18(17-10)12-6-4-11(16)5-7-12/h2-9H,1H3
InChIKeyVKZMXDVXRMNWNT-UHFFFAOYSA-N
MW347.24 g/mol
LogP4.24
Rot. Bonds3

About [1-(4-bromophenyl)-3-methylpyrazol-4-yl]-thiophen-2-ylmethanone

[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-thiophen-2-ylmethanone (PubChem CID 135027502) has the molecular formula C15H11BrN2OS and a molecular weight of 347.24 g/mol. Its IUPAC name is [1-(4-bromophenyl)-3-methylpyrazol-4-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-thiophen-2-ylmethanone
PubChem CID135027502
Molecular FormulaC15H11BrN2OS
Molecular Weight347.24 g/mol
Exact Mass345.98
IUPAC Name[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-thiophen-2-ylmethanone
SMILESCc1nn(-c2ccc(Br)cc2)cc1C(=O)c1cccs1
InChIInChI=1S/C15H11BrN2OS/c1-10-13(15(19)14-3-2-8-20-14)9-18(17-10)12-6-4-11(16)5-7-12/h2-9H,1H3
InChIKeyVKZMXDVXRMNWNT-UHFFFAOYSA-N
XLogP4.24
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-3-methylpyrazol-4-yl]-thiophen-2-ylmethanone?
The IUPAC name of [1-(4-bromophenyl)-3-methylpyrazol-4-yl]-thiophen-2-ylmethanone (CID 135027502) is [1-(4-bromophenyl)-3-methylpyrazol-4-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [1-(4-bromophenyl)-3-methylpyrazol-4-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [1-(4-bromophenyl)-3-methylpyrazol-4-yl]-thiophen-2-ylmethanone is Cc1nn(-c2ccc(Br)cc2)cc1C(=O)c1cccs1.
What is the InChIKey of [1-(4-bromophenyl)-3-methylpyrazol-4-yl]-thiophen-2-ylmethanone?
The InChIKey is VKZMXDVXRMNWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2OS/c1-10-13(15(19)14-3-2-8-20-14)9-18(17-10)12-6-4-11(16)5-7-12/h2-9H,1H3.
What are the key properties of [1-(4-bromophenyl)-3-methylpyrazol-4-yl]-thiophen-2-ylmethanone?
[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-thiophen-2-ylmethanone has a molecular weight of 347.24 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)-3-methylpyrazol-4-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 135027502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).