[3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-hydroxyethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate

C18H15F6N3O3 — CID 90462134

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-hydroxyethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate
SMILESCC(O)c1cc2n(n1)CCN=C2C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H15F6N3O3/c1-9(28)13-7-14-15(25-2-3-27(14)26-13)16(29)30-8-10-4-11(17(19,20)21)6-12(5-10)18(22,23)24/h4-7,9,28H,2-3,8H2,1H3
InChIKeyYPOCBWNXABHBER-UHFFFAOYSA-N
MW435.32 g/mol
LogP3.52
Rot. Bonds4

About [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-hydroxyethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate

[3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-hydroxyethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate (PubChem CID 90462134) 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-(1-hydroxyethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-hydroxyethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate
PubChem CID90462134
Molecular FormulaC18H15F6N3O3
Molecular Weight435.32 g/mol
Exact Mass435.10
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-hydroxyethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate
SMILESCC(O)c1cc2n(n1)CCN=C2C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H15F6N3O3/c1-9(28)13-7-14-15(25-2-3-27(14)26-13)16(29)30-8-10-4-11(17(19,20)21)6-12(5-10)18(22,23)24/h4-7,9,28H,2-3,8H2,1H3
InChIKeyYPOCBWNXABHBER-UHFFFAOYSA-N
XLogP3.52
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-hydroxyethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-hydroxyethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate (CID 90462134) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-hydroxyethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-hydroxyethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-hydroxyethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate is CC(O)c1cc2n(n1)CCN=C2C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-hydroxyethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate?
The InChIKey is YPOCBWNXABHBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6N3O3/c1-9(28)13-7-14-15(25-2-3-27(14)26-13)16(29)30-8-10-4-11(17(19,20)21)6-12(5-10)18(22,23)24/h4-7,9,28H,2-3,8H2,1H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-hydroxyethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-hydroxyethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate has a molecular weight of 435.32 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-hydroxyethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate is sourced from PubChem (CID 90462134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).