tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazole-1-carboxylate

C15H21F3N2O3 — CID 134393585

IUPACtert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazole-1-carboxylate
SMILESCC(COc1ccn(C(=O)OC(C)(C)C)n1)C1(C(F)(F)F)CC1
InChIInChI=1S/C15H21F3N2O3/c1-10(14(6-7-14)15(16,17)18)9-22-11-5-8-20(19-11)12(21)23-13(2,3)4/h5,8,10H,6-7,9H2,1-4H3
InChIKeySBHPGNPQQYQBJD-UHFFFAOYSA-N
MW334.34 g/mol
LogP4.02
Rot. Bonds4

About tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazole-1-carboxylate

tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazole-1-carboxylate (PubChem CID 134393585) has the molecular formula C15H21F3N2O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazole-1-carboxylate
PubChem CID134393585
Molecular FormulaC15H21F3N2O3
Molecular Weight334.34 g/mol
Exact Mass334.15
IUPAC Nametert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazole-1-carboxylate
SMILESCC(COc1ccn(C(=O)OC(C)(C)C)n1)C1(C(F)(F)F)CC1
InChIInChI=1S/C15H21F3N2O3/c1-10(14(6-7-14)15(16,17)18)9-22-11-5-8-20(19-11)12(21)23-13(2,3)4/h5,8,10H,6-7,9H2,1-4H3
InChIKeySBHPGNPQQYQBJD-UHFFFAOYSA-N
XLogP4.02
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazole-1-carboxylate (CID 134393585) is tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazole-1-carboxylate is CC(COc1ccn(C(=O)OC(C)(C)C)n1)C1(C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazole-1-carboxylate?
The InChIKey is SBHPGNPQQYQBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O3/c1-10(14(6-7-14)15(16,17)18)9-22-11-5-8-20(19-11)12(21)23-13(2,3)4/h5,8,10H,6-7,9H2,1-4H3.
What are the key properties of tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazole-1-carboxylate?
tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazole-1-carboxylate has a molecular weight of 334.34 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazole-1-carboxylate is sourced from PubChem (CID 134393585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).