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

C18H15F6N3O3 — CID 157136381

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 3-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(=O)c1cnn2c1CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2
InChIInChI=1S/C18H15F6N3O3/c1-10(28)14-7-25-27-3-2-26(8-15(14)27)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
InChIKeyAJRBVLDVYCRYMQ-UHFFFAOYSA-N
MW435.32 g/mol
LogP4.28
Rot. Bonds3

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

[3,5-bis(trifluoromethyl)phenyl]methyl 3-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 157136381) has the molecular formula C18H15F6N3O3 and a molecular weight of 435.32 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 3-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 3-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID157136381
Molecular FormulaC18H15F6N3O3
Molecular Weight435.32 g/mol
Exact Mass435.10
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 3-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(=O)c1cnn2c1CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2
InChIInChI=1S/C18H15F6N3O3/c1-10(28)14-7-25-27-3-2-26(8-15(14)27)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
InChIKeyAJRBVLDVYCRYMQ-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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Related Compounds

benzyl 3-(morpholine-4-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 134788049
benzyl 3-(methylcarbamoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 134788680
benzyl 3-(prop-2-enylcarbamoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 134789971
5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate
CID 86345753
3,5-bis(trifluoromethyl)benzyl 2-(2-chloroacetyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5 (4H)-carboxylate
CID 90460690
[3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 90460992
[3,5-bis(trifluoromethyl)phenyl]methyl 2-[methoxy(methyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 90462716
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(propylcarbamoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 117616556
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(methylcarbamoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 117616558
[3,5-bis(trifluoromethyl)phenyl]methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 117616559
5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid
CID 117616562
[3,5-bis(trifluoromethyl)phenyl]methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 117616567

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 3-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 3-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 157136381) is [3,5-bis(trifluoromethyl)phenyl]methyl 3-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 3-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 3-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(=O)c1cnn2c1CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 3-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is AJRBVLDVYCRYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6N3O3/c1-10(28)14-7-25-27-3-2-26(8-15(14)27)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 3-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 3-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 3-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 157136381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).