3-cyclopropyl-1-[(3-methoxycyclobutyl)methyl]-4-(trifluoromethyl)pyrazole

C13H17F3N2O — CID 175828674

IUPAC3-cyclopropyl-1-[(3-methoxycyclobutyl)methyl]-4-(trifluoromethyl)pyrazole
SMILESCOC1CC(Cn2cc(C(F)(F)F)c(C3CC3)n2)C1
InChIInChI=1S/C13H17F3N2O/c1-19-10-4-8(5-10)6-18-7-11(13(14,15)16)12(17-18)9-2-3-9/h7-10H,2-6H2,1H3
InChIKeyIVTHBDDGTCCOOI-UHFFFAOYSA-N
MW274.29 g/mol
LogP3.20
Rot. Bonds4

About 3-cyclopropyl-1-[(3-methoxycyclobutyl)methyl]-4-(trifluoromethyl)pyrazole

3-cyclopropyl-1-[(3-methoxycyclobutyl)methyl]-4-(trifluoromethyl)pyrazole (PubChem CID 175828674) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 3-cyclopropyl-1-[(3-methoxycyclobutyl)methyl]-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-cyclopropyl-1-[(3-methoxycyclobutyl)methyl]-4-(trifluoromethyl)pyrazole
PubChem CID175828674
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name3-cyclopropyl-1-[(3-methoxycyclobutyl)methyl]-4-(trifluoromethyl)pyrazole
SMILESCOC1CC(Cn2cc(C(F)(F)F)c(C3CC3)n2)C1
InChIInChI=1S/C13H17F3N2O/c1-19-10-4-8(5-10)6-18-7-11(13(14,15)16)12(17-18)9-2-3-9/h7-10H,2-6H2,1H3
InChIKeyIVTHBDDGTCCOOI-UHFFFAOYSA-N
XLogP3.20
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[(3-methoxycyclobutyl)methyl]-4-(trifluoromethyl)pyrazole?
The IUPAC name of 3-cyclopropyl-1-[(3-methoxycyclobutyl)methyl]-4-(trifluoromethyl)pyrazole (CID 175828674) is 3-cyclopropyl-1-[(3-methoxycyclobutyl)methyl]-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-cyclopropyl-1-[(3-methoxycyclobutyl)methyl]-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-cyclopropyl-1-[(3-methoxycyclobutyl)methyl]-4-(trifluoromethyl)pyrazole is COC1CC(Cn2cc(C(F)(F)F)c(C3CC3)n2)C1.
What is the InChIKey of 3-cyclopropyl-1-[(3-methoxycyclobutyl)methyl]-4-(trifluoromethyl)pyrazole?
The InChIKey is IVTHBDDGTCCOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-19-10-4-8(5-10)6-18-7-11(13(14,15)16)12(17-18)9-2-3-9/h7-10H,2-6H2,1H3.
What are the key properties of 3-cyclopropyl-1-[(3-methoxycyclobutyl)methyl]-4-(trifluoromethyl)pyrazole?
3-cyclopropyl-1-[(3-methoxycyclobutyl)methyl]-4-(trifluoromethyl)pyrazole has a molecular weight of 274.29 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[(3-methoxycyclobutyl)methyl]-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 175828674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).