4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole

C9H13F3N2 — CID 126670985

IUPAC4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCc1cn(CC(F)(F)F)nc1C(C)C
InChIInChI=1S/C9H13F3N2/c1-6(2)8-7(3)4-14(13-8)5-9(10,11)12/h4,6H,5H2,1-3H3
InChIKeyZKVYCLAMPCYPPF-UHFFFAOYSA-N
MW206.21 g/mol
LogP2.88
Rot. Bonds2

About 4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole

4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 126670985) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID126670985
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCc1cn(CC(F)(F)F)nc1C(C)C
InChIInChI=1S/C9H13F3N2/c1-6(2)8-7(3)4-14(13-8)5-9(10,11)12/h4,6H,5H2,1-3H3
InChIKeyZKVYCLAMPCYPPF-UHFFFAOYSA-N
XLogP2.88
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole (CID 126670985) is 4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole is Cc1cn(CC(F)(F)F)nc1C(C)C.
What is the InChIKey of 4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is ZKVYCLAMPCYPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2/c1-6(2)8-7(3)4-14(13-8)5-9(10,11)12/h4,6H,5H2,1-3H3.
What are the key properties of 4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole?
4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 206.21 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 126670985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).