4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole

C5H4ClF3N2 — CID 1206965

IUPAC4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole
SMILESCc1[nH]nc(C(F)(F)F)c1Cl
InChIInChI=1S/C5H4ClF3N2/c1-2-3(6)4(11-10-2)5(7,8)9/h1H3,(H,10,11)
InChIKeyKNTOBPVSOYISFT-UHFFFAOYSA-N
MW184.55 g/mol
LogP2.39
Rot. Bonds

About 4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole

4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole (PubChem CID 1206965) has the molecular formula C5H4ClF3N2 and a molecular weight of 184.55 g/mol. Its IUPAC name is 4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole
PubChem CID1206965
Molecular FormulaC5H4ClF3N2
Molecular Weight184.55 g/mol
Exact Mass184.00
IUPAC Name4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole
SMILESCc1[nH]nc(C(F)(F)F)c1Cl
InChIInChI=1S/C5H4ClF3N2/c1-2-3(6)4(11-10-2)5(7,8)9/h1H3,(H,10,11)
InChIKeyKNTOBPVSOYISFT-UHFFFAOYSA-N
XLogP2.39
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.55
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole (CID 1206965) is 4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole is Cc1[nH]nc(C(F)(F)F)c1Cl.
What is the InChIKey of 4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole?
The InChIKey is KNTOBPVSOYISFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClF3N2/c1-2-3(6)4(11-10-2)5(7,8)9/h1H3,(H,10,11).
What are the key properties of 4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole?
4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole has a molecular weight of 184.55 g/mol, XLogP of 2.39, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 1206965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).