4-(4-methoxyphenyl)sulfanyl-3,5-dimethyl-1H-pyrazole

C12H14N2OS — CID 139234715

IUPAC4-(4-methoxyphenyl)sulfanyl-3,5-dimethyl-1H-pyrazole
SMILESCOc1ccc(Sc2c(C)n[nH]c2C)cc1
InChIInChI=1S/C12H14N2OS/c1-8-12(9(2)14-13-8)16-11-6-4-10(15-3)5-7-11/h4-7H,1-3H3,(H,13,14)
InChIKeyBEPOUGCASRRKTH-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.19
Rot. Bonds3

About 4-(4-methoxyphenyl)sulfanyl-3,5-dimethyl-1H-pyrazole

4-(4-methoxyphenyl)sulfanyl-3,5-dimethyl-1H-pyrazole (PubChem CID 139234715) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfanyl-3,5-dimethyl-1H-pyrazole.

Molecular Properties

Compound Name4-(4-methoxyphenyl)sulfanyl-3,5-dimethyl-1H-pyrazole
PubChem CID139234715
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name4-(4-methoxyphenyl)sulfanyl-3,5-dimethyl-1H-pyrazole
SMILESCOc1ccc(Sc2c(C)n[nH]c2C)cc1
InChIInChI=1S/C12H14N2OS/c1-8-12(9(2)14-13-8)16-11-6-4-10(15-3)5-7-11/h4-7H,1-3H3,(H,13,14)
InChIKeyBEPOUGCASRRKTH-UHFFFAOYSA-N
XLogP3.19
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfanyl-3,5-dimethyl-1H-pyrazole?
The IUPAC name of 4-(4-methoxyphenyl)sulfanyl-3,5-dimethyl-1H-pyrazole (CID 139234715) is 4-(4-methoxyphenyl)sulfanyl-3,5-dimethyl-1H-pyrazole.
What is the SMILES notation for 4-(4-methoxyphenyl)sulfanyl-3,5-dimethyl-1H-pyrazole?
The canonical SMILES for 4-(4-methoxyphenyl)sulfanyl-3,5-dimethyl-1H-pyrazole is COc1ccc(Sc2c(C)n[nH]c2C)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)sulfanyl-3,5-dimethyl-1H-pyrazole?
The InChIKey is BEPOUGCASRRKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-8-12(9(2)14-13-8)16-11-6-4-10(15-3)5-7-11/h4-7H,1-3H3,(H,13,14).
What are the key properties of 4-(4-methoxyphenyl)sulfanyl-3,5-dimethyl-1H-pyrazole?
4-(4-methoxyphenyl)sulfanyl-3,5-dimethyl-1H-pyrazole has a molecular weight of 234.32 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)sulfanyl-3,5-dimethyl-1H-pyrazole is sourced from PubChem (CID 139234715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).