[4-(4-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]-pyridin-2-ylmethanol

C17H16ClN3OS — CID 67852750

IUPAC[4-(4-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]-pyridin-2-ylmethanol
SMILESCc1nn(C)c(C(O)c2ccccn2)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3OS/c1-11-17(23-13-8-6-12(18)7-9-13)15(21(2)20-11)16(22)14-5-3-4-10-19-14/h3-10,16,22H,1-2H3
InChIKeyYQCNGPAFZCHEDC-UHFFFAOYSA-N
MW345.86 g/mol
LogP4.01
Rot. Bonds4

About [4-(4-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]-pyridin-2-ylmethanol

[4-(4-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]-pyridin-2-ylmethanol (PubChem CID 67852750) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]-pyridin-2-ylmethanol.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]-pyridin-2-ylmethanol
PubChem CID67852750
Molecular FormulaC17H16ClN3OS
Molecular Weight345.86 g/mol
Exact Mass345.07
IUPAC Name[4-(4-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]-pyridin-2-ylmethanol
SMILESCc1nn(C)c(C(O)c2ccccn2)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3OS/c1-11-17(23-13-8-6-12(18)7-9-13)15(21(2)20-11)16(22)14-5-3-4-10-19-14/h3-10,16,22H,1-2H3
InChIKeyYQCNGPAFZCHEDC-UHFFFAOYSA-N
XLogP4.01
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]-pyridin-2-ylmethanol?
The IUPAC name of [4-(4-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]-pyridin-2-ylmethanol (CID 67852750) is [4-(4-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]-pyridin-2-ylmethanol.
What is the SMILES notation for [4-(4-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]-pyridin-2-ylmethanol?
The canonical SMILES for [4-(4-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]-pyridin-2-ylmethanol is Cc1nn(C)c(C(O)c2ccccn2)c1Sc1ccc(Cl)cc1.
What is the InChIKey of [4-(4-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]-pyridin-2-ylmethanol?
The InChIKey is YQCNGPAFZCHEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3OS/c1-11-17(23-13-8-6-12(18)7-9-13)15(21(2)20-11)16(22)14-5-3-4-10-19-14/h3-10,16,22H,1-2H3.
What are the key properties of [4-(4-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]-pyridin-2-ylmethanol?
[4-(4-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]-pyridin-2-ylmethanol has a molecular weight of 345.86 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]-pyridin-2-ylmethanol is sourced from PubChem (CID 67852750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).