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

C18H12ClF6N3O3 — CID 90456134

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate
SMILESO=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1=NCCn2nc(C(=O)CCl)cc21
InChIInChI=1S/C18H12ClF6N3O3/c19-7-14(29)12-6-13-15(26-1-2-28(13)27-12)16(30)31-8-9-3-10(17(20,21)22)5-11(4-9)18(23,24)25/h3-6H,1-2,7-8H2
InChIKeyYUNPVGIVSVGQHW-UHFFFAOYSA-N
MW467.75 g/mol
LogP3.89
Rot. Bonds5

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

[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate (PubChem CID 90456134) has the molecular formula C18H12ClF6N3O3 and a molecular weight of 467.75 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate
PubChem CID90456134
Molecular FormulaC18H12ClF6N3O3
Molecular Weight467.75 g/mol
Exact Mass467.05
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate
SMILESO=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1=NCCn2nc(C(=O)CCl)cc21
InChIInChI=1S/C18H12ClF6N3O3/c19-7-14(29)12-6-13-15(26-1-2-28(13)27-12)16(30)31-8-9-3-10(17(20,21)22)5-11(4-9)18(23,24)25/h3-6H,1-2,7-8H2
InChIKeyYUNPVGIVSVGQHW-UHFFFAOYSA-N
XLogP3.89
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.75
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,5-Bis(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate
CID 90460408
[3,5-bis(trifluoromethyl)phenyl]methyl 2-formyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate
CID 90460532
[3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate
CID 90460613
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-(1-hydroxyethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate
CID 90462134
[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 147148911

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate (CID 90456134) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate is O=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1=NCCn2nc(C(=O)CCl)cc21.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate?
The InChIKey is YUNPVGIVSVGQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF6N3O3/c19-7-14(29)12-6-13-15(26-1-2-28(13)27-12)16(30)31-8-9-3-10(17(20,21)22)5-11(4-9)18(23,24)25/h3-6H,1-2,7-8H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate has a molecular weight of 467.75 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate is sourced from PubChem (CID 90456134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).