1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]propan-1-ol

C14H18N2OS — CID 79228275

IUPAC1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]propan-1-ol
SMILESCCC(O)c1cnn(CCSc2ccccc2)c1
InChIInChI=1S/C14H18N2OS/c1-2-14(17)12-10-15-16(11-12)8-9-18-13-6-4-3-5-7-13/h3-7,10-11,14,17H,2,8-9H2,1H3
InChIKeyXGSNBKRXRJPERV-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.12
Rot. Bonds6

About 1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]propan-1-ol

1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]propan-1-ol (PubChem CID 79228275) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]propan-1-ol.

Molecular Properties

Compound Name1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]propan-1-ol
PubChem CID79228275
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]propan-1-ol
SMILESCCC(O)c1cnn(CCSc2ccccc2)c1
InChIInChI=1S/C14H18N2OS/c1-2-14(17)12-10-15-16(11-12)8-9-18-13-6-4-3-5-7-13/h3-7,10-11,14,17H,2,8-9H2,1H3
InChIKeyXGSNBKRXRJPERV-UHFFFAOYSA-N
XLogP3.12
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]propan-1-ol?
The IUPAC name of 1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]propan-1-ol (CID 79228275) is 1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]propan-1-ol.
What is the SMILES notation for 1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]propan-1-ol?
The canonical SMILES for 1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]propan-1-ol is CCC(O)c1cnn(CCSc2ccccc2)c1.
What is the InChIKey of 1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]propan-1-ol?
The InChIKey is XGSNBKRXRJPERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-2-14(17)12-10-15-16(11-12)8-9-18-13-6-4-3-5-7-13/h3-7,10-11,14,17H,2,8-9H2,1H3.
What are the key properties of 1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]propan-1-ol?
1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]propan-1-ol has a molecular weight of 262.38 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]propan-1-ol is sourced from PubChem (CID 79228275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).