[3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C18H15F6N3O3 — CID 90460992

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(=O)c1cc2n(n1)CCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C18H15F6N3O3/c1-10(28)15-7-14-8-26(2-3-27(14)25-15)16(29)30-9-11-4-12(17(19,20)21)6-13(5-11)18(22,23)24/h4-7H,2-3,8-9H2,1H3
InChIKeyULNQRKJXCJDUCG-UHFFFAOYSA-N
MW435.32 g/mol
LogP4.28
Rot. Bonds3

About [3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

[3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 90460992) has the molecular formula C18H15F6N3O3 and a molecular weight of 435.32 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID90460992
Molecular FormulaC18H15F6N3O3
Molecular Weight435.32 g/mol
Exact Mass435.10
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(=O)c1cc2n(n1)CCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C18H15F6N3O3/c1-10(28)15-7-14-8-26(2-3-27(14)25-15)16(29)30-9-11-4-12(17(19,20)21)6-13(5-11)18(22,23)24/h4-7H,2-3,8-9H2,1H3
InChIKeyULNQRKJXCJDUCG-UHFFFAOYSA-N
XLogP4.28
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 90460992) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(=O)c1cc2n(n1)CCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is ULNQRKJXCJDUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6N3O3/c1-10(28)15-7-14-8-26(2-3-27(14)25-15)16(29)30-9-11-4-12(17(19,20)21)6-13(5-11)18(22,23)24/h4-7H,2-3,8-9H2,1H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 435.32 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 90460992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).