4-chloro-1-methyl-3-propan-2-yl-5-(trifluoromethyl)pyrazole

C8H10ClF3N2 — CID 70829472

IUPAC4-chloro-1-methyl-3-propan-2-yl-5-(trifluoromethyl)pyrazole
SMILESCC(C)c1nn(C)c(C(F)(F)F)c1Cl
InChIInChI=1S/C8H10ClF3N2/c1-4(2)6-5(9)7(8(10,11)12)14(3)13-6/h4H,1-3H3
InChIKeyMFXXGUKSYGSALY-UHFFFAOYSA-N
MW226.63 g/mol
LogP3.22
Rot. Bonds1

About 4-chloro-1-methyl-3-propan-2-yl-5-(trifluoromethyl)pyrazole

4-chloro-1-methyl-3-propan-2-yl-5-(trifluoromethyl)pyrazole (PubChem CID 70829472) has the molecular formula C8H10ClF3N2 and a molecular weight of 226.63 g/mol. Its IUPAC name is 4-chloro-1-methyl-3-propan-2-yl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-chloro-1-methyl-3-propan-2-yl-5-(trifluoromethyl)pyrazole
PubChem CID70829472
Molecular FormulaC8H10ClF3N2
Molecular Weight226.63 g/mol
Exact Mass226.05
IUPAC Name4-chloro-1-methyl-3-propan-2-yl-5-(trifluoromethyl)pyrazole
SMILESCC(C)c1nn(C)c(C(F)(F)F)c1Cl
InChIInChI=1S/C8H10ClF3N2/c1-4(2)6-5(9)7(8(10,11)12)14(3)13-6/h4H,1-3H3
InChIKeyMFXXGUKSYGSALY-UHFFFAOYSA-N
XLogP3.22
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.63
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-3-propan-2-yl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-chloro-1-methyl-3-propan-2-yl-5-(trifluoromethyl)pyrazole (CID 70829472) is 4-chloro-1-methyl-3-propan-2-yl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-chloro-1-methyl-3-propan-2-yl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-chloro-1-methyl-3-propan-2-yl-5-(trifluoromethyl)pyrazole is CC(C)c1nn(C)c(C(F)(F)F)c1Cl.
What is the InChIKey of 4-chloro-1-methyl-3-propan-2-yl-5-(trifluoromethyl)pyrazole?
The InChIKey is MFXXGUKSYGSALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClF3N2/c1-4(2)6-5(9)7(8(10,11)12)14(3)13-6/h4H,1-3H3.
What are the key properties of 4-chloro-1-methyl-3-propan-2-yl-5-(trifluoromethyl)pyrazole?
4-chloro-1-methyl-3-propan-2-yl-5-(trifluoromethyl)pyrazole has a molecular weight of 226.63 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-3-propan-2-yl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 70829472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).