4-(butylsulfanylmethyl)-3,5-dimethyl-1H-pyrazole

C10H18N2S — CID 146171340

IUPAC4-(butylsulfanylmethyl)-3,5-dimethyl-1H-pyrazole
SMILESCCCCSCc1c(C)n[nH]c1C
InChIInChI=1S/C10H18N2S/c1-4-5-6-13-7-10-8(2)11-12-9(10)3/h4-7H2,1-3H3,(H,11,12)
InChIKeyCXOGULRMGGYGBA-UHFFFAOYSA-N
MW198.33 g/mol
LogP3.06
Rot. Bonds5

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

4-(butylsulfanylmethyl)-3,5-dimethyl-1H-pyrazole (PubChem CID 146171340) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 4-(butylsulfanylmethyl)-3,5-dimethyl-1H-pyrazole.

Molecular Properties

Compound Name4-(butylsulfanylmethyl)-3,5-dimethyl-1H-pyrazole
PubChem CID146171340
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name4-(butylsulfanylmethyl)-3,5-dimethyl-1H-pyrazole
SMILESCCCCSCc1c(C)n[nH]c1C
InChIInChI=1S/C10H18N2S/c1-4-5-6-13-7-10-8(2)11-12-9(10)3/h4-7H2,1-3H3,(H,11,12)
InChIKeyCXOGULRMGGYGBA-UHFFFAOYSA-N
XLogP3.06
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(butylsulfanylmethyl)-3,5-dimethyl-1H-pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(butylsulfanylmethyl)-3,5-dimethyl-1H-pyrazole?
The IUPAC name of 4-(butylsulfanylmethyl)-3,5-dimethyl-1H-pyrazole (CID 146171340) is 4-(butylsulfanylmethyl)-3,5-dimethyl-1H-pyrazole.
What is the SMILES notation for 4-(butylsulfanylmethyl)-3,5-dimethyl-1H-pyrazole?
The canonical SMILES for 4-(butylsulfanylmethyl)-3,5-dimethyl-1H-pyrazole is CCCCSCc1c(C)n[nH]c1C.
What is the InChIKey of 4-(butylsulfanylmethyl)-3,5-dimethyl-1H-pyrazole?
The InChIKey is CXOGULRMGGYGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-4-5-6-13-7-10-8(2)11-12-9(10)3/h4-7H2,1-3H3,(H,11,12).
What are the key properties of 4-(butylsulfanylmethyl)-3,5-dimethyl-1H-pyrazole?
4-(butylsulfanylmethyl)-3,5-dimethyl-1H-pyrazole has a molecular weight of 198.33 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylsulfanylmethyl)-3,5-dimethyl-1H-pyrazole is sourced from PubChem (CID 146171340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).