3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanyl-1H-pyrazole

C9H12N4S — CID 2745243

IUPAC3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanyl-1H-pyrazole
SMILESCc1n[nH]c(C)c1Sc1nccn1C
InChIInChI=1S/C9H12N4S/c1-6-8(7(2)12-11-6)14-9-10-4-5-13(9)3/h4-5H,1-3H3,(H,11,12)
InChIKeyPWJHXQOMFVCTLX-UHFFFAOYSA-N
MW208.29 g/mol
LogP1.91
Rot. Bonds2

About 3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanyl-1H-pyrazole

3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanyl-1H-pyrazole (PubChem CID 2745243) has the molecular formula C9H12N4S and a molecular weight of 208.29 g/mol. Its IUPAC name is 3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanyl-1H-pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanyl-1H-pyrazole
PubChem CID2745243
Molecular FormulaC9H12N4S
Molecular Weight208.29 g/mol
Exact Mass208.08
IUPAC Name3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanyl-1H-pyrazole
SMILESCc1n[nH]c(C)c1Sc1nccn1C
InChIInChI=1S/C9H12N4S/c1-6-8(7(2)12-11-6)14-9-10-4-5-13(9)3/h4-5H,1-3H3,(H,11,12)
InChIKeyPWJHXQOMFVCTLX-UHFFFAOYSA-N
XLogP1.91
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanyl-1H-pyrazole?
The IUPAC name of 3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanyl-1H-pyrazole (CID 2745243) is 3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanyl-1H-pyrazole.
What is the SMILES notation for 3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanyl-1H-pyrazole?
The canonical SMILES for 3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanyl-1H-pyrazole is Cc1n[nH]c(C)c1Sc1nccn1C.
What is the InChIKey of 3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanyl-1H-pyrazole?
The InChIKey is PWJHXQOMFVCTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4S/c1-6-8(7(2)12-11-6)14-9-10-4-5-13(9)3/h4-5H,1-3H3,(H,11,12).
What are the key properties of 3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanyl-1H-pyrazole?
3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanyl-1H-pyrazole has a molecular weight of 208.29 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanyl-1H-pyrazole is sourced from PubChem (CID 2745243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).