4-chloro-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole

C7H8ClF3N2 — CID 130719802

IUPAC4-chloro-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole
SMILESCc1c(Cl)cnn1CCC(F)(F)F
InChIInChI=1S/C7H8ClF3N2/c1-5-6(8)4-12-13(5)3-2-7(9,10)11/h4H,2-3H2,1H3
InChIKeyDBAKJVPEUYCNIP-UHFFFAOYSA-N
MW212.60 g/mol
LogP2.80
Rot. Bonds2

About 4-chloro-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole

4-chloro-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole (PubChem CID 130719802) has the molecular formula C7H8ClF3N2 and a molecular weight of 212.60 g/mol. Its IUPAC name is 4-chloro-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole.

Molecular Properties

Compound Name4-chloro-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole
PubChem CID130719802
Molecular FormulaC7H8ClF3N2
Molecular Weight212.60 g/mol
Exact Mass212.03
IUPAC Name4-chloro-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole
SMILESCc1c(Cl)cnn1CCC(F)(F)F
InChIInChI=1S/C7H8ClF3N2/c1-5-6(8)4-12-13(5)3-2-7(9,10)11/h4H,2-3H2,1H3
InChIKeyDBAKJVPEUYCNIP-UHFFFAOYSA-N
XLogP2.80
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.60
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole?
The IUPAC name of 4-chloro-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole (CID 130719802) is 4-chloro-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole.
What is the SMILES notation for 4-chloro-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole?
The canonical SMILES for 4-chloro-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole is Cc1c(Cl)cnn1CCC(F)(F)F.
What is the InChIKey of 4-chloro-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole?
The InChIKey is DBAKJVPEUYCNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF3N2/c1-5-6(8)4-12-13(5)3-2-7(9,10)11/h4H,2-3H2,1H3.
What are the key properties of 4-chloro-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole?
4-chloro-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole has a molecular weight of 212.60 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole is sourced from PubChem (CID 130719802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).