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

C18H14ClF6N3O3 — CID 90460690

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESO=C(CCl)c1cc2n(n1)CCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C18H14ClF6N3O3/c19-7-15(29)14-6-13-8-27(1-2-28(13)26-14)16(30)31-9-10-3-11(17(20,21)22)5-12(4-10)18(23,24)25/h3-6H,1-2,7-9H2
InChIKeyACWWTMMJXQBDJS-UHFFFAOYSA-N
MW469.77 g/mol
LogP4.49
Rot. Bonds4

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

[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 90460690) has the molecular formula C18H14ClF6N3O3 and a molecular weight of 469.77 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID90460690
Molecular FormulaC18H14ClF6N3O3
Molecular Weight469.77 g/mol
Exact Mass469.06
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESO=C(CCl)c1cc2n(n1)CCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C18H14ClF6N3O3/c19-7-15(29)14-6-13-8-27(1-2-28(13)26-14)16(30)31-9-10-3-11(17(20,21)22)5-12(4-10)18(23,24)25/h3-6H,1-2,7-9H2
InChIKeyACWWTMMJXQBDJS-UHFFFAOYSA-N
XLogP4.49
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.77
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3,5-Bis(trifluoromethyl)phenyl]methyl 2-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345554
5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate
CID 86345713
5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
CID 86345714
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)phenyl]methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345884
[3,5-Bis(trifluoromethyl)phenyl]methyl 2-(piperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345885
[3,5-Bis(trifluoromethyl)phenyl]methyl 2-(4-hydroxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345886
[3,5-Bis(trifluoromethyl)phenyl]methyl 2-(morpholine-4-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345925
[3,5-Bis(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate
CID 90456134
[3,5-bis(trifluoromethyl)phenyl]methyl 2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 90456154
[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,6-dimethylpiperazine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 90456215
3,5-bis(trifluoromethyl)benzyl 2-acetyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 90460327

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 90460690) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is O=C(CCl)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-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is ACWWTMMJXQBDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF6N3O3/c19-7-15(29)14-6-13-8-27(1-2-28(13)26-14)16(30)31-9-10-3-11(17(20,21)22)5-12(4-10)18(23,24)25/h3-6H,1-2,7-9H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 469.77 g/mol, XLogP of 4.49, 4 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-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 90460690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).