(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-4-methylthiophen-2-yl)methanone

C12H12BrClN2OS — CID 103407932

IUPAC(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-4-methylthiophen-2-yl)methanone
SMILESCc1csc(C(=O)c2c(Br)cnn2C(C)C)c1Cl
InChIInChI=1S/C12H12BrClN2OS/c1-6(2)16-10(8(13)4-15-16)11(17)12-9(14)7(3)5-18-12/h4-6H,1-3H3
InChIKeyLMFZTFNHPXQVDL-UHFFFAOYSA-N
MW347.67 g/mol
LogP4.48
Rot. Bonds3

About (4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-4-methylthiophen-2-yl)methanone

(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-4-methylthiophen-2-yl)methanone (PubChem CID 103407932) has the molecular formula C12H12BrClN2OS and a molecular weight of 347.67 g/mol. Its IUPAC name is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-4-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-4-methylthiophen-2-yl)methanone
PubChem CID103407932
Molecular FormulaC12H12BrClN2OS
Molecular Weight347.67 g/mol
Exact Mass345.95
IUPAC Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-4-methylthiophen-2-yl)methanone
SMILESCc1csc(C(=O)c2c(Br)cnn2C(C)C)c1Cl
InChIInChI=1S/C12H12BrClN2OS/c1-6(2)16-10(8(13)4-15-16)11(17)12-9(14)7(3)5-18-12/h4-6H,1-3H3
InChIKeyLMFZTFNHPXQVDL-UHFFFAOYSA-N
XLogP4.48
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.67
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromo-1-propan-2-ylpyrazol-5-yl)-(5-iodothiophen-3-yl)methanone
CID 115805479
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,5-dichlorothiophen-3-yl)methanone
CID 107967808
(4-bromo-1-propan-2-ylpyrazol-5-yl)-cyclopropylmethanone
CID 114639277
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromophenyl)methanone
CID 107977405
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4,5-dibromothiophen-2-yl)methanone
CID 115805300
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chloro-2,5-difluorophenyl)methanone
CID 115805489
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-chloro-2,2-difluoroethanone
CID 114642269
azetidin-3-yl-(4-bromo-1-propan-2-ylpyrazol-5-yl)methanone
CID 114669872
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,6-dimethyl-3-pyridinyl)methanone
CID 105130816
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methanone
CID 114639673
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-ethylphenyl)methanone
CID 114639043
1-(3-chloro-4-methylthiophen-2-yl)-2-methylpropan-1-one
CID 103407395

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-4-methylthiophen-2-yl)methanone?
The IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-4-methylthiophen-2-yl)methanone (CID 103407932) is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-4-methylthiophen-2-yl)methanone.
What is the SMILES notation for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-4-methylthiophen-2-yl)methanone?
The canonical SMILES for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-4-methylthiophen-2-yl)methanone is Cc1csc(C(=O)c2c(Br)cnn2C(C)C)c1Cl.
What is the InChIKey of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-4-methylthiophen-2-yl)methanone?
The InChIKey is LMFZTFNHPXQVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2OS/c1-6(2)16-10(8(13)4-15-16)11(17)12-9(14)7(3)5-18-12/h4-6H,1-3H3.
What are the key properties of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-4-methylthiophen-2-yl)methanone?
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-4-methylthiophen-2-yl)methanone has a molecular weight of 347.67 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-4-methylthiophen-2-yl)methanone is sourced from PubChem (CID 103407932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).