(4-cyclopropyl-2-methylbutan-2-yl) 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate

C18H25F3N2O3 — CID 142372577

IUPAC(4-cyclopropyl-2-methylbutan-2-yl) 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate
SMILESCC(C)(CCC1CC1)OC(=O)n1ccc(OCCC2(C(F)(F)F)CC2)n1
InChIInChI=1S/C18H25F3N2O3/c1-16(2,7-5-13-3-4-13)26-15(24)23-11-6-14(22-23)25-12-10-17(8-9-17)18(19,20)21/h6,11,13H,3-5,7-10,12H2,1-2H3
InChIKeySPQOMZIVPGEJKE-UHFFFAOYSA-N
MW374.40 g/mol
LogP4.95
Rot. Bonds8

About (4-cyclopropyl-2-methylbutan-2-yl) 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate

(4-cyclopropyl-2-methylbutan-2-yl) 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate (PubChem CID 142372577) has the molecular formula C18H25F3N2O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is (4-cyclopropyl-2-methylbutan-2-yl) 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate.

Molecular Properties

Compound Name(4-cyclopropyl-2-methylbutan-2-yl) 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate
PubChem CID142372577
Molecular FormulaC18H25F3N2O3
Molecular Weight374.40 g/mol
Exact Mass374.18
IUPAC Name(4-cyclopropyl-2-methylbutan-2-yl) 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate
SMILESCC(C)(CCC1CC1)OC(=O)n1ccc(OCCC2(C(F)(F)F)CC2)n1
InChIInChI=1S/C18H25F3N2O3/c1-16(2,7-5-13-3-4-13)26-15(24)23-11-6-14(22-23)25-12-10-17(8-9-17)18(19,20)21/h6,11,13H,3-5,7-10,12H2,1-2H3
InChIKeySPQOMZIVPGEJKE-UHFFFAOYSA-N
XLogP4.95
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyl-2-methylbutan-2-yl) 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate?
The IUPAC name of (4-cyclopropyl-2-methylbutan-2-yl) 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate (CID 142372577) is (4-cyclopropyl-2-methylbutan-2-yl) 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate.
What is the SMILES notation for (4-cyclopropyl-2-methylbutan-2-yl) 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate?
The canonical SMILES for (4-cyclopropyl-2-methylbutan-2-yl) 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate is CC(C)(CCC1CC1)OC(=O)n1ccc(OCCC2(C(F)(F)F)CC2)n1.
What is the InChIKey of (4-cyclopropyl-2-methylbutan-2-yl) 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate?
The InChIKey is SPQOMZIVPGEJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O3/c1-16(2,7-5-13-3-4-13)26-15(24)23-11-6-14(22-23)25-12-10-17(8-9-17)18(19,20)21/h6,11,13H,3-5,7-10,12H2,1-2H3.
What are the key properties of (4-cyclopropyl-2-methylbutan-2-yl) 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate?
(4-cyclopropyl-2-methylbutan-2-yl) 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate has a molecular weight of 374.40 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropyl-2-methylbutan-2-yl) 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate is sourced from PubChem (CID 142372577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).