4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine

C11H11ClF3N3S — CID 104732270

IUPAC4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine
SMILESCC(CCl)CSc1nccn2nc(C(F)(F)F)cc12
InChIInChI=1S/C11H11ClF3N3S/c1-7(5-12)6-19-10-8-4-9(11(13,14)15)17-18(8)3-2-16-10/h2-4,7H,5-6H2,1H3
InChIKeyPXDILMFMWPRMEQ-UHFFFAOYSA-N
MW309.74 g/mol
LogP3.72
Rot. Bonds4

About 4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine

4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine (PubChem CID 104732270) has the molecular formula C11H11ClF3N3S and a molecular weight of 309.74 g/mol. Its IUPAC name is 4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine.

Molecular Properties

Compound Name4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine
PubChem CID104732270
Molecular FormulaC11H11ClF3N3S
Molecular Weight309.74 g/mol
Exact Mass309.03
IUPAC Name4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine
SMILESCC(CCl)CSc1nccn2nc(C(F)(F)F)cc12
InChIInChI=1S/C11H11ClF3N3S/c1-7(5-12)6-19-10-8-4-9(11(13,14)15)17-18(8)3-2-16-10/h2-4,7H,5-6H2,1H3
InChIKeyPXDILMFMWPRMEQ-UHFFFAOYSA-N
XLogP3.72
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.74
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Fluorophenyl)-4-(methylthio)pyrazolo[1,5-a]pyrazine
CID 30849882
4-Ethylsulfanyl-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazine
CID 50772078
ethyl 1-methyl-N-pyridin-3-yl-3-(trifluoromethyl)pyrazole-4-carboximidothioate
CID 68403377
3-Ethylsulfanyl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyridine
CID 150535072
5-(4-Fluoro-6-methylcyclohexa-2,4-dien-1-yl)sulfanyl-1-prop-2-enylpyrazolo[3,4-c]pyridine
CID 163634198
3-Ethylsulfanyl-2-(2,2,3,3,3-pentafluoropropyl)-5-[3-(trifluoromethyl)pyrazol-1-yl]pyridine
CID 175197704
5-(3-Chloropyrazol-1-yl)-3-ethylsulfanyl-2-(2,2,3,3,3-pentafluoropropyl)pyridine
CID 175211632
1-Methyl-3-propan-2-yl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-4-amine
CID 66012756
3-[2-(Trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid
CID 104730076
2-[2-(Trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid
CID 104730080
2-[2-(Trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetic acid
CID 104730085
2-Methyl-3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid
CID 104730109

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine?
The IUPAC name of 4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine (CID 104732270) is 4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine.
What is the SMILES notation for 4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine?
The canonical SMILES for 4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine is CC(CCl)CSc1nccn2nc(C(F)(F)F)cc12.
What is the InChIKey of 4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine?
The InChIKey is PXDILMFMWPRMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3N3S/c1-7(5-12)6-19-10-8-4-9(11(13,14)15)17-18(8)3-2-16-10/h2-4,7H,5-6H2,1H3.
What are the key properties of 4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine?
4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine has a molecular weight of 309.74 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine is sourced from PubChem (CID 104732270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).