[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate

C20H21F3N6O2 — CID 155945824

IUPAC[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate
SMILESCC(C)(C)n1nc(C(=O)OCc2nnnn2-c2ccc(C(F)(F)F)cc2)cc1C1CC1
InChIInChI=1S/C20H21F3N6O2/c1-19(2,3)29-16(12-4-5-12)10-15(25-29)18(30)31-11-17-24-26-27-28(17)14-8-6-13(7-9-14)20(21,22)23/h6-10,12H,4-5,11H2,1-3H3
InChIKeyFSRRVUHGXUCLFY-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.87
Rot. Bonds5

About [1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate

[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate (PubChem CID 155945824) has the molecular formula C20H21F3N6O2 and a molecular weight of 434.42 g/mol. Its IUPAC name is [1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate
PubChem CID155945824
Molecular FormulaC20H21F3N6O2
Molecular Weight434.42 g/mol
Exact Mass434.17
IUPAC Name[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate
SMILESCC(C)(C)n1nc(C(=O)OCc2nnnn2-c2ccc(C(F)(F)F)cc2)cc1C1CC1
InChIInChI=1S/C20H21F3N6O2/c1-19(2,3)29-16(12-4-5-12)10-15(25-29)18(30)31-11-17-24-26-27-28(17)14-8-6-13(7-9-14)20(21,22)23/h6-10,12H,4-5,11H2,1-3H3
InChIKeyFSRRVUHGXUCLFY-UHFFFAOYSA-N
XLogP3.87
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate?
The IUPAC name of [1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate (CID 155945824) is [1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate.
What is the SMILES notation for [1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate?
The canonical SMILES for [1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate is CC(C)(C)n1nc(C(=O)OCc2nnnn2-c2ccc(C(F)(F)F)cc2)cc1C1CC1.
What is the InChIKey of [1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate?
The InChIKey is FSRRVUHGXUCLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O2/c1-19(2,3)29-16(12-4-5-12)10-15(25-29)18(30)31-11-17-24-26-27-28(17)14-8-6-13(7-9-14)20(21,22)23/h6-10,12H,4-5,11H2,1-3H3.
What are the key properties of [1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate?
[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate has a molecular weight of 434.42 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate is sourced from PubChem (CID 155945824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).