[5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]methanol

C18H18Cl2N2OS2 — CID 514449

IUPAC[5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]methanol
SMILESCC(C)n1nc(CO)c(Cc2cccs2)c1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H18Cl2N2OS2/c1-11(2)22-18(25-15-7-12(19)6-13(20)8-15)16(17(10-23)21-22)9-14-4-3-5-24-14/h3-8,11,23H,9-10H2,1-2H3
InChIKeyCYEICROBFYOXPI-UHFFFAOYSA-N
MW413.40 g/mol
LogP6.07
Rot. Bonds6

About [5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]methanol

[5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]methanol (PubChem CID 514449) has the molecular formula C18H18Cl2N2OS2 and a molecular weight of 413.40 g/mol. Its IUPAC name is [5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]methanol.

Molecular Properties

Compound Name[5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]methanol
PubChem CID514449
Molecular FormulaC18H18Cl2N2OS2
Molecular Weight413.40 g/mol
Exact Mass412.02
IUPAC Name[5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]methanol
SMILESCC(C)n1nc(CO)c(Cc2cccs2)c1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H18Cl2N2OS2/c1-11(2)22-18(25-15-7-12(19)6-13(20)8-15)16(17(10-23)21-22)9-14-4-3-5-24-14/h3-8,11,23H,9-10H2,1-2H3
InChIKeyCYEICROBFYOXPI-UHFFFAOYSA-N
XLogP6.07
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.40
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]methanol?
The IUPAC name of [5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]methanol (CID 514449) is [5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]methanol.
What is the SMILES notation for [5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]methanol?
The canonical SMILES for [5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]methanol is CC(C)n1nc(CO)c(Cc2cccs2)c1Sc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]methanol?
The InChIKey is CYEICROBFYOXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2OS2/c1-11(2)22-18(25-15-7-12(19)6-13(20)8-15)16(17(10-23)21-22)9-14-4-3-5-24-14/h3-8,11,23H,9-10H2,1-2H3.
What are the key properties of [5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]methanol?
[5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]methanol has a molecular weight of 413.40 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]methanol is sourced from PubChem (CID 514449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).