1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol

C14H16ClFN2OS — CID 66051714

IUPAC1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol
SMILESCc1nn(C)c(CC(O)CSc2ccccc2F)c1Cl
InChIInChI=1S/C14H16ClFN2OS/c1-9-14(15)12(18(2)17-9)7-10(19)8-20-13-6-4-3-5-11(13)16/h3-6,10,19H,7-8H2,1-2H3
InChIKeyKGDNOQDLBLNYGK-UHFFFAOYSA-N
MW314.81 g/mol
LogP3.22
Rot. Bonds5

About 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol

1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol (PubChem CID 66051714) has the molecular formula C14H16ClFN2OS and a molecular weight of 314.81 g/mol. Its IUPAC name is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol
PubChem CID66051714
Molecular FormulaC14H16ClFN2OS
Molecular Weight314.81 g/mol
Exact Mass314.07
IUPAC Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol
SMILESCc1nn(C)c(CC(O)CSc2ccccc2F)c1Cl
InChIInChI=1S/C14H16ClFN2OS/c1-9-14(15)12(18(2)17-9)7-10(19)8-20-13-6-4-3-5-11(13)16/h3-6,10,19H,7-8H2,1-2H3
InChIKeyKGDNOQDLBLNYGK-UHFFFAOYSA-N
XLogP3.22
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol (CID 66051714) is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol is Cc1nn(C)c(CC(O)CSc2ccccc2F)c1Cl.
What is the InChIKey of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol?
The InChIKey is KGDNOQDLBLNYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2OS/c1-9-14(15)12(18(2)17-9)7-10(19)8-20-13-6-4-3-5-11(13)16/h3-6,10,19H,7-8H2,1-2H3.
What are the key properties of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol?
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol has a molecular weight of 314.81 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 66051714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).