4-butyl-1-methyl-5-(trifluoromethyl)pyrazole

C9H13F3N2 — CID 23383473

IUPAC4-butyl-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCCCCc1cnn(C)c1C(F)(F)F
InChIInChI=1S/C9H13F3N2/c1-3-4-5-7-6-13-14(2)8(7)9(10,11)12/h6H,3-5H2,1-2H3
InChIKeyQZOGQEGIHKDPHX-UHFFFAOYSA-N
MW206.21 g/mol
LogP2.78
Rot. Bonds3

About 4-butyl-1-methyl-5-(trifluoromethyl)pyrazole

4-butyl-1-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 23383473) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 4-butyl-1-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-butyl-1-methyl-5-(trifluoromethyl)pyrazole
PubChem CID23383473
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name4-butyl-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCCCCc1cnn(C)c1C(F)(F)F
InChIInChI=1S/C9H13F3N2/c1-3-4-5-7-6-13-14(2)8(7)9(10,11)12/h6H,3-5H2,1-2H3
InChIKeyQZOGQEGIHKDPHX-UHFFFAOYSA-N
XLogP2.78
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-dimethyl-4-(pyrrolidin-2-yl)-1H-pyrazole
CID 71695428
1-(1,3-dimethyl-1H-pyrazol-4-yl)propan-2-amine
CID 19585896
4,5,6,7-Tetrahydro-1-methyl-1H-indazol-4-amine
CID 43243410
1H-Pyrazole, 5-cyclopropyl-4-ethynyl-1-methyl-
CID 66509540
3-Cyclopropyl-4-ethynyl-1-methyl-1H-pyrazole
CID 66509541
3-ethyl-1-methyl-1H-pyrazole-4-carbonitrile
CID 82651107
5-(1,1-difluoroethyl)-1-methyl-1H-pyrazole
CID 89891309
1-(Trifluoromethyl)-4,5,6,7-tetrahydroindazole
CID 91573377
2-Methyl-4,5,6,7-tetrahydro-2H-indazole
CID 21724025
5-Methyl-4-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-prop-2-enylpyrazole
CID 742062
1,4-Dimethyl-5-(trifluoromethyl)-1H-pyrazole
CID 15420924
[1-methyl-3-(propan-2-yl)-1H-pyrazol-4-yl]methanamine
CID 39869194

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-methyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-butyl-1-methyl-5-(trifluoromethyl)pyrazole (CID 23383473) is 4-butyl-1-methyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-butyl-1-methyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-butyl-1-methyl-5-(trifluoromethyl)pyrazole is CCCCc1cnn(C)c1C(F)(F)F.
What is the InChIKey of 4-butyl-1-methyl-5-(trifluoromethyl)pyrazole?
The InChIKey is QZOGQEGIHKDPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2/c1-3-4-5-7-6-13-14(2)8(7)9(10,11)12/h6H,3-5H2,1-2H3.
What are the key properties of 4-butyl-1-methyl-5-(trifluoromethyl)pyrazole?
4-butyl-1-methyl-5-(trifluoromethyl)pyrazole has a molecular weight of 206.21 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 23383473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).