(3-chloro-1-benzothiophen-2-yl)-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone

C14H10Cl2N2OS — CID 747178

IUPAC(3-chloro-1-benzothiophen-2-yl)-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1nn(C(=O)c2sc3ccccc3c2Cl)c(C)c1Cl
InChIInChI=1S/C14H10Cl2N2OS/c1-7-11(15)8(2)18(17-7)14(19)13-12(16)9-5-3-4-6-10(9)20-13/h3-6H,1-2H3
InChIKeyGJEPFMZLVSAUHD-UHFFFAOYSA-N
MW325.22 g/mol
LogP4.71
Rot. Bonds1

About (3-chloro-1-benzothiophen-2-yl)-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone

(3-chloro-1-benzothiophen-2-yl)-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone (PubChem CID 747178) has the molecular formula C14H10Cl2N2OS and a molecular weight of 325.22 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-1-benzothiophen-2-yl)-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone
PubChem CID747178
Molecular FormulaC14H10Cl2N2OS
Molecular Weight325.22 g/mol
Exact Mass323.99
IUPAC Name(3-chloro-1-benzothiophen-2-yl)-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1nn(C(=O)c2sc3ccccc3c2Cl)c(C)c1Cl
InChIInChI=1S/C14H10Cl2N2OS/c1-7-11(15)8(2)18(17-7)14(19)13-12(16)9-5-3-4-6-10(9)20-13/h3-6H,1-2H3
InChIKeyGJEPFMZLVSAUHD-UHFFFAOYSA-N
XLogP4.71
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.22
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone?
The IUPAC name of (3-chloro-1-benzothiophen-2-yl)-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone (CID 747178) is (3-chloro-1-benzothiophen-2-yl)-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone.
What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone?
The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone is Cc1nn(C(=O)c2sc3ccccc3c2Cl)c(C)c1Cl.
What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone?
The InChIKey is GJEPFMZLVSAUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2OS/c1-7-11(15)8(2)18(17-7)14(19)13-12(16)9-5-3-4-6-10(9)20-13/h3-6H,1-2H3.
What are the key properties of (3-chloro-1-benzothiophen-2-yl)-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone?
(3-chloro-1-benzothiophen-2-yl)-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone has a molecular weight of 325.22 g/mol, XLogP of 4.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-benzothiophen-2-yl)-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone is sourced from PubChem (CID 747178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).