4-(1,1,1-trifluoro-3-methylpentan-2-yl)-1H-pyrazole

C9H13F3N2 — CID 118220537

IUPAC4-(1,1,1-trifluoro-3-methylpentan-2-yl)-1H-pyrazole
SMILESCCC(C)C(c1cn[nH]c1)C(F)(F)F
InChIInChI=1S/C9H13F3N2/c1-3-6(2)8(9(10,11)12)7-4-13-14-5-7/h4-6,8H,3H2,1-2H3,(H,13,14)
InChIKeyPJJDWZBZGNWIHC-UHFFFAOYSA-N
MW206.21 g/mol
LogP3.10
Rot. Bonds3

About 4-(1,1,1-trifluoro-3-methylpentan-2-yl)-1H-pyrazole

4-(1,1,1-trifluoro-3-methylpentan-2-yl)-1H-pyrazole (PubChem CID 118220537) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 4-(1,1,1-trifluoro-3-methylpentan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name4-(1,1,1-trifluoro-3-methylpentan-2-yl)-1H-pyrazole
PubChem CID118220537
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name4-(1,1,1-trifluoro-3-methylpentan-2-yl)-1H-pyrazole
SMILESCCC(C)C(c1cn[nH]c1)C(F)(F)F
InChIInChI=1S/C9H13F3N2/c1-3-6(2)8(9(10,11)12)7-4-13-14-5-7/h4-6,8H,3H2,1-2H3,(H,13,14)
InChIKeyPJJDWZBZGNWIHC-UHFFFAOYSA-N
XLogP3.10
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 12943708
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CID 23273417
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CID 44371494
1H-Pyrazole-4-propanamine
CID 152327
4-Cyclopropyl-1H-pyrazole
CID 13163973
4-(Heptadecafluorooctyl)-1H-pyrazole
CID 13286741
4-(1-Methylpropyl)-1H-pyrazole
CID 14746485
3-(1H-pyrazol-4-yl)propan-1-amine dihydrochloride
CID 22754933
4-(2-methylpropyl)-1H-pyrazole
CID 58592546
1-methyl-4-(1H-pyrazol-4-yl)Piperidine
CID 83404347
4-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 91351724
4-(1,1-difluoroethyl)-1H-pyrazole
CID 105427656

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1-trifluoro-3-methylpentan-2-yl)-1H-pyrazole?
The IUPAC name of 4-(1,1,1-trifluoro-3-methylpentan-2-yl)-1H-pyrazole (CID 118220537) is 4-(1,1,1-trifluoro-3-methylpentan-2-yl)-1H-pyrazole.
What is the SMILES notation for 4-(1,1,1-trifluoro-3-methylpentan-2-yl)-1H-pyrazole?
The canonical SMILES for 4-(1,1,1-trifluoro-3-methylpentan-2-yl)-1H-pyrazole is CCC(C)C(c1cn[nH]c1)C(F)(F)F.
What is the InChIKey of 4-(1,1,1-trifluoro-3-methylpentan-2-yl)-1H-pyrazole?
The InChIKey is PJJDWZBZGNWIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2/c1-3-6(2)8(9(10,11)12)7-4-13-14-5-7/h4-6,8H,3H2,1-2H3,(H,13,14).
What are the key properties of 4-(1,1,1-trifluoro-3-methylpentan-2-yl)-1H-pyrazole?
4-(1,1,1-trifluoro-3-methylpentan-2-yl)-1H-pyrazole has a molecular weight of 206.21 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1-trifluoro-3-methylpentan-2-yl)-1H-pyrazole is sourced from PubChem (CID 118220537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).