3-tert-butyl-4-chloro-5-(difluoromethyl)-1-methylpyrazole

C9H13ClF2N2 — CID 167416199

IUPAC3-tert-butyl-4-chloro-5-(difluoromethyl)-1-methylpyrazole
SMILESCn1nc(C(C)(C)C)c(Cl)c1C(F)F
InChIInChI=1S/C9H13ClF2N2/c1-9(2,3)7-5(10)6(8(11)12)14(4)13-7/h8H,1-4H3
InChIKeyTYUGXHWEVHIRGB-UHFFFAOYSA-N
MW222.67 g/mol
LogP3.31
Rot. Bonds1

About 3-tert-butyl-4-chloro-5-(difluoromethyl)-1-methylpyrazole

3-tert-butyl-4-chloro-5-(difluoromethyl)-1-methylpyrazole (PubChem CID 167416199) has the molecular formula C9H13ClF2N2 and a molecular weight of 222.67 g/mol. Its IUPAC name is 3-tert-butyl-4-chloro-5-(difluoromethyl)-1-methylpyrazole.

Molecular Properties

Compound Name3-tert-butyl-4-chloro-5-(difluoromethyl)-1-methylpyrazole
PubChem CID167416199
Molecular FormulaC9H13ClF2N2
Molecular Weight222.67 g/mol
Exact Mass222.07
IUPAC Name3-tert-butyl-4-chloro-5-(difluoromethyl)-1-methylpyrazole
SMILESCn1nc(C(C)(C)C)c(Cl)c1C(F)F
InChIInChI=1S/C9H13ClF2N2/c1-9(2,3)7-5(10)6(8(11)12)14(4)13-7/h8H,1-4H3
InChIKeyTYUGXHWEVHIRGB-UHFFFAOYSA-N
XLogP3.31
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-chloro-5-(difluoromethyl)-1-methylpyrazole?
The IUPAC name of 3-tert-butyl-4-chloro-5-(difluoromethyl)-1-methylpyrazole (CID 167416199) is 3-tert-butyl-4-chloro-5-(difluoromethyl)-1-methylpyrazole.
What is the SMILES notation for 3-tert-butyl-4-chloro-5-(difluoromethyl)-1-methylpyrazole?
The canonical SMILES for 3-tert-butyl-4-chloro-5-(difluoromethyl)-1-methylpyrazole is Cn1nc(C(C)(C)C)c(Cl)c1C(F)F.
What is the InChIKey of 3-tert-butyl-4-chloro-5-(difluoromethyl)-1-methylpyrazole?
The InChIKey is TYUGXHWEVHIRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF2N2/c1-9(2,3)7-5(10)6(8(11)12)14(4)13-7/h8H,1-4H3.
What are the key properties of 3-tert-butyl-4-chloro-5-(difluoromethyl)-1-methylpyrazole?
3-tert-butyl-4-chloro-5-(difluoromethyl)-1-methylpyrazole has a molecular weight of 222.67 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-chloro-5-(difluoromethyl)-1-methylpyrazole is sourced from PubChem (CID 167416199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).