(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C15H17ClN2OS — CID 115804854

IUPAC(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCC(C)n1ncc(Cl)c1C(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H17ClN2OS/c1-9(2)18-14(11(16)8-17-18)15(19)13-7-10-5-3-4-6-12(10)20-13/h7-9H,3-6H2,1-2H3
InChIKeyHROFWIKPPZIJCN-UHFFFAOYSA-N
MW308.83 g/mol
LogP4.29
Rot. Bonds3

About (4-chloro-1-propan-2-ylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 115804854) has the molecular formula C15H17ClN2OS and a molecular weight of 308.83 g/mol. Its IUPAC name is (4-chloro-1-propan-2-ylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID115804854
Molecular FormulaC15H17ClN2OS
Molecular Weight308.83 g/mol
Exact Mass308.08
IUPAC Name(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCC(C)n1ncc(Cl)c1C(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H17ClN2OS/c1-9(2)18-14(11(16)8-17-18)15(19)13-7-10-5-3-4-6-12(10)20-13/h7-9H,3-6H2,1-2H3
InChIKeyHROFWIKPPZIJCN-UHFFFAOYSA-N
XLogP4.29
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 115805026
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 115815107
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(5-methylthiophen-2-yl)methanone
CID 115805047
(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43463780
bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 140811828
(4-chloro-1-propan-2-ylpyrazol-5-yl)-[3-(dimethylamino)phenyl]methanone
CID 105130696
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone
CID 83876724
(3-chloro-4-fluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone
CID 114640059
(4-chloro-1-propan-2-ylpyrazol-5-yl)-[4-(dimethylamino)phenyl]methanone
CID 105130624
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(3,4-dimethoxyphenyl)methanone
CID 114638804
(3,4-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43463390
(2-chloro-4-fluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone
CID 114639921

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-propan-2-ylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of (4-chloro-1-propan-2-ylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 115804854) is (4-chloro-1-propan-2-ylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for (4-chloro-1-propan-2-ylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for (4-chloro-1-propan-2-ylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is CC(C)n1ncc(Cl)c1C(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of (4-chloro-1-propan-2-ylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is HROFWIKPPZIJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2OS/c1-9(2)18-14(11(16)8-17-18)15(19)13-7-10-5-3-4-6-12(10)20-13/h7-9H,3-6H2,1-2H3.
What are the key properties of (4-chloro-1-propan-2-ylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 308.83 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-propan-2-ylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 115804854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).