3-butan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole

C18H21F3N2O — CID 138514740

IUPAC3-butan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole
SMILESCCC(C)c1nn(Cc2ccc(OC(F)(F)F)cc2)c2c1CCC2
InChIInChI=1S/C18H21F3N2O/c1-3-12(2)17-15-5-4-6-16(15)23(22-17)11-13-7-9-14(10-8-13)24-18(19,20)21/h7-10,12H,3-6,11H2,1-2H3
InChIKeyCVVZNZOXRAUXMY-UHFFFAOYSA-N
MW338.37 g/mol
LogP4.83
Rot. Bonds5

About 3-butan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole

3-butan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole (PubChem CID 138514740) has the molecular formula C18H21F3N2O and a molecular weight of 338.37 g/mol. Its IUPAC name is 3-butan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole.

Molecular Properties

Compound Name3-butan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole
PubChem CID138514740
Molecular FormulaC18H21F3N2O
Molecular Weight338.37 g/mol
Exact Mass338.16
IUPAC Name3-butan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole
SMILESCCC(C)c1nn(Cc2ccc(OC(F)(F)F)cc2)c2c1CCC2
InChIInChI=1S/C18H21F3N2O/c1-3-12(2)17-15-5-4-6-16(15)23(22-17)11-13-7-9-14(10-8-13)24-18(19,20)21/h7-10,12H,3-6,11H2,1-2H3
InChIKeyCVVZNZOXRAUXMY-UHFFFAOYSA-N
XLogP4.83
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-difluorophenyl)-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55774718
3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3301033
(5S)-1-benzyl-N-methyl-5-[[4-(trifluoromethoxy)phenyl]methylamino]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26232541
1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-yl]ethanamine
CID 63254456
1-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-2-one
CID 116624187
4-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 118331263
methyl 4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoate
CID 67335595
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
1-(3-methylbutyl)-4-(trifluoromethoxy)benzene
CID 129296221
1-(propan-2-yloxymethyl)-4-(trifluoromethoxy)benzene
CID 91726745
1-benzyl-3-[(E)-prop-1-enyl]-4,5,6,7-tetrahydroindazole
CID 143116710
1-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 119906729

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole?
The IUPAC name of 3-butan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole (CID 138514740) is 3-butan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole.
What is the SMILES notation for 3-butan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole?
The canonical SMILES for 3-butan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole is CCC(C)c1nn(Cc2ccc(OC(F)(F)F)cc2)c2c1CCC2.
What is the InChIKey of 3-butan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole?
The InChIKey is CVVZNZOXRAUXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O/c1-3-12(2)17-15-5-4-6-16(15)23(22-17)11-13-7-9-14(10-8-13)24-18(19,20)21/h7-10,12H,3-6,11H2,1-2H3.
What are the key properties of 3-butan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole?
3-butan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole has a molecular weight of 338.37 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole is sourced from PubChem (CID 138514740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).