ethyl 1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate

C18H21F3N2O3 — CID 58906955

IUPACethyl 1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nn1CCC(C)C
InChIInChI=1S/C18H21F3N2O3/c1-4-25-17(24)16-11-15(22-23(16)10-9-12(2)3)13-5-7-14(8-6-13)26-18(19,20)21/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyRJWGJVHJQHWCQD-UHFFFAOYSA-N
MW370.37 g/mol
LogP4.67
Rot. Bonds7

About ethyl 1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate

ethyl 1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate (PubChem CID 58906955) has the molecular formula C18H21F3N2O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is ethyl 1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate
PubChem CID58906955
Molecular FormulaC18H21F3N2O3
Molecular Weight370.37 g/mol
Exact Mass370.15
IUPAC Nameethyl 1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nn1CCC(C)C
InChIInChI=1S/C18H21F3N2O3/c1-4-25-17(24)16-11-15(22-23(16)10-9-12(2)3)13-5-7-14(8-6-13)26-18(19,20)21/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyRJWGJVHJQHWCQD-UHFFFAOYSA-N
XLogP4.67
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate (CID 58906955) is ethyl 1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nn1CCC(C)C.
What is the InChIKey of ethyl 1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate?
The InChIKey is RJWGJVHJQHWCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O3/c1-4-25-17(24)16-11-15(22-23(16)10-9-12(2)3)13-5-7-14(8-6-13)26-18(19,20)21/h5-8,11-12H,4,9-10H2,1-3H3.
What are the key properties of ethyl 1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate?
ethyl 1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate has a molecular weight of 370.37 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate is sourced from PubChem (CID 58906955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).