3-(3-cyclopentylpropyl)-4-methyl-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,4-dihydropyrazole

C19H27F3N2 — CID 162560543

IUPAC3-(3-cyclopentylpropyl)-4-methyl-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,4-dihydropyrazole
SMILESCC1C=NN(C2C=C(C(F)(F)F)C=CC2)C1CCCC1CCCC1
InChIInChI=1S/C19H27F3N2/c1-14-13-23-24(17-10-5-9-16(12-17)19(20,21)22)18(14)11-4-8-15-6-2-3-7-15/h5,9,12-15,17-18H,2-4,6-8,10-11H2,1H3
InChIKeyHXLATXKRVGZULI-UHFFFAOYSA-N
MW340.43 g/mol
LogP5.47
Rot. Bonds5

About 3-(3-cyclopentylpropyl)-4-methyl-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,4-dihydropyrazole

3-(3-cyclopentylpropyl)-4-methyl-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,4-dihydropyrazole (PubChem CID 162560543) has the molecular formula C19H27F3N2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 3-(3-cyclopentylpropyl)-4-methyl-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(3-cyclopentylpropyl)-4-methyl-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,4-dihydropyrazole
PubChem CID162560543
Molecular FormulaC19H27F3N2
Molecular Weight340.43 g/mol
Exact Mass340.21
IUPAC Name3-(3-cyclopentylpropyl)-4-methyl-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,4-dihydropyrazole
SMILESCC1C=NN(C2C=C(C(F)(F)F)C=CC2)C1CCCC1CCCC1
InChIInChI=1S/C19H27F3N2/c1-14-13-23-24(17-10-5-9-16(12-17)19(20,21)22)18(14)11-4-8-15-6-2-3-7-15/h5,9,12-15,17-18H,2-4,6-8,10-11H2,1H3
InChIKeyHXLATXKRVGZULI-UHFFFAOYSA-N
XLogP5.47
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.43
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopentylpropyl)-4-methyl-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,4-dihydropyrazole?
The IUPAC name of 3-(3-cyclopentylpropyl)-4-methyl-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,4-dihydropyrazole (CID 162560543) is 3-(3-cyclopentylpropyl)-4-methyl-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,4-dihydropyrazole.
What is the SMILES notation for 3-(3-cyclopentylpropyl)-4-methyl-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,4-dihydropyrazole?
The canonical SMILES for 3-(3-cyclopentylpropyl)-4-methyl-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,4-dihydropyrazole is CC1C=NN(C2C=C(C(F)(F)F)C=CC2)C1CCCC1CCCC1.
What is the InChIKey of 3-(3-cyclopentylpropyl)-4-methyl-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,4-dihydropyrazole?
The InChIKey is HXLATXKRVGZULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2/c1-14-13-23-24(17-10-5-9-16(12-17)19(20,21)22)18(14)11-4-8-15-6-2-3-7-15/h5,9,12-15,17-18H,2-4,6-8,10-11H2,1H3.
What are the key properties of 3-(3-cyclopentylpropyl)-4-methyl-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,4-dihydropyrazole?
3-(3-cyclopentylpropyl)-4-methyl-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,4-dihydropyrazole has a molecular weight of 340.43 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopentylpropyl)-4-methyl-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,4-dihydropyrazole is sourced from PubChem (CID 162560543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).