3-(2-methylpyrazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-ol

C15H20N2OS — CID 103027993

IUPAC3-(2-methylpyrazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-ol
SMILESCn1nccc1CCC(O)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H20N2OS/c1-17-12(8-9-16-17)6-7-13(18)15-10-11-4-2-3-5-14(11)19-15/h8-10,13,18H,2-7H2,1H3
InChIKeyVVXGTVQLWRQDSX-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.03
Rot. Bonds4

About 3-(2-methylpyrazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-ol

3-(2-methylpyrazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-ol (PubChem CID 103027993) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 3-(2-methylpyrazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-ol.

Molecular Properties

Compound Name3-(2-methylpyrazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-ol
PubChem CID103027993
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name3-(2-methylpyrazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-ol
SMILESCn1nccc1CCC(O)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H20N2OS/c1-17-12(8-9-16-17)6-7-13(18)15-10-11-4-2-3-5-14(11)19-15/h8-10,13,18H,2-7H2,1H3
InChIKeyVVXGTVQLWRQDSX-UHFFFAOYSA-N
XLogP3.03
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpyrazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-ol?
The IUPAC name of 3-(2-methylpyrazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-ol (CID 103027993) is 3-(2-methylpyrazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-ol.
What is the SMILES notation for 3-(2-methylpyrazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-ol?
The canonical SMILES for 3-(2-methylpyrazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-ol is Cn1nccc1CCC(O)c1cc2c(s1)CCCC2.
What is the InChIKey of 3-(2-methylpyrazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-ol?
The InChIKey is VVXGTVQLWRQDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-17-12(8-9-16-17)6-7-13(18)15-10-11-4-2-3-5-14(11)19-15/h8-10,13,18H,2-7H2,1H3.
What are the key properties of 3-(2-methylpyrazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-ol?
3-(2-methylpyrazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-ol has a molecular weight of 276.40 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpyrazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-ol is sourced from PubChem (CID 103027993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).