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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Related Compounds

3-ethyl-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 126670967
ethane;4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbonitrile
CID 169218001
1-(2,2,2-trifluoroethyl)pyrazole-3,4-diamine
CID 66509522
1,2-difluoro-3-methyl-5-propan-2-ylbenzene;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole
CID 158339722
3-iodo-4-methyl-1-(3,3,3-trifluoropropyl)pyrazole
CID 79787094
3-tert-butyl-4-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole
CID 58157326
3-cyclopropyl-4-ethyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 162615531
N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]propan-2-amine
CID 62731582
3-amino-N-butan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 146680579
1-ethyl-4-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrazol-3-amine
CID 122167858
2-methyl-1-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 169217856
(1S)-1-[1-(2,2,2-trifluoroethyl)triazol-4-yl]ethanol
CID 130567367

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).