ethyl 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-methoxycyclopropyl)-4-(trifluoromethyl)pyrazole-5-carboxylate

C17H21F5N2O3 — CID 171800681

IUPACethyl 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-methoxycyclopropyl)-4-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)c(C2(OC)CC2)nn1CC1(C)CC(F)(F)C1
InChIInChI=1S/C17H21F5N2O3/c1-4-27-13(25)11-10(17(20,21)22)12(15(26-3)5-6-15)23-24(11)9-14(2)7-16(18,19)8-14/h4-9H2,1-3H3
InChIKeyZPEAXSDODWIUKO-UHFFFAOYSA-N
MW396.36 g/mol
LogP4.15
Rot. Bonds6

About ethyl 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-methoxycyclopropyl)-4-(trifluoromethyl)pyrazole-5-carboxylate

ethyl 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-methoxycyclopropyl)-4-(trifluoromethyl)pyrazole-5-carboxylate (PubChem CID 171800681) has the molecular formula C17H21F5N2O3 and a molecular weight of 396.36 g/mol. Its IUPAC name is ethyl 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-methoxycyclopropyl)-4-(trifluoromethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-methoxycyclopropyl)-4-(trifluoromethyl)pyrazole-5-carboxylate
PubChem CID171800681
Molecular FormulaC17H21F5N2O3
Molecular Weight396.36 g/mol
Exact Mass396.15
IUPAC Nameethyl 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-methoxycyclopropyl)-4-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)c(C2(OC)CC2)nn1CC1(C)CC(F)(F)C1
InChIInChI=1S/C17H21F5N2O3/c1-4-27-13(25)11-10(17(20,21)22)12(15(26-3)5-6-15)23-24(11)9-14(2)7-16(18,19)8-14/h4-9H2,1-3H3
InChIKeyZPEAXSDODWIUKO-UHFFFAOYSA-N
XLogP4.15
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-methoxycyclopropyl)-4-(trifluoromethyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-methoxycyclopropyl)-4-(trifluoromethyl)pyrazole-5-carboxylate (CID 171800681) is ethyl 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-methoxycyclopropyl)-4-(trifluoromethyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-methoxycyclopropyl)-4-(trifluoromethyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-methoxycyclopropyl)-4-(trifluoromethyl)pyrazole-5-carboxylate is CCOC(=O)c1c(C(F)(F)F)c(C2(OC)CC2)nn1CC1(C)CC(F)(F)C1.
What is the InChIKey of ethyl 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-methoxycyclopropyl)-4-(trifluoromethyl)pyrazole-5-carboxylate?
The InChIKey is ZPEAXSDODWIUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F5N2O3/c1-4-27-13(25)11-10(17(20,21)22)12(15(26-3)5-6-15)23-24(11)9-14(2)7-16(18,19)8-14/h4-9H2,1-3H3.
What are the key properties of ethyl 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-methoxycyclopropyl)-4-(trifluoromethyl)pyrazole-5-carboxylate?
ethyl 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-methoxycyclopropyl)-4-(trifluoromethyl)pyrazole-5-carboxylate has a molecular weight of 396.36 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-methoxycyclopropyl)-4-(trifluoromethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 171800681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).