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

C18H17ClF3N3O3 — CID 147148911

IUPAC[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCc1cc(COC(=O)N2CCn3nc(C(=O)CCl)cc3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H17ClF3N3O3/c1-11-4-12(6-13(5-11)18(20,21)22)10-28-17(27)24-2-3-25-14(9-24)7-15(23-25)16(26)8-19/h4-7H,2-3,8-10H2,1H3
InChIKeyBTPNKYUGUHJAKL-UHFFFAOYSA-N
MW415.80 g/mol
LogP3.78
Rot. Bonds4

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

[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 147148911) has the molecular formula C18H17ClF3N3O3 and a molecular weight of 415.80 g/mol. Its IUPAC name is [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Name[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID147148911
Molecular FormulaC18H17ClF3N3O3
Molecular Weight415.80 g/mol
Exact Mass415.09
IUPAC Name[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCc1cc(COC(=O)N2CCn3nc(C(=O)CCl)cc3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H17ClF3N3O3/c1-11-4-12(6-13(5-11)18(20,21)22)10-28-17(27)24-2-3-25-14(9-24)7-15(23-25)16(26)8-19/h4-7H,2-3,8-10H2,1H3
InChIKeyBTPNKYUGUHJAKL-UHFFFAOYSA-N
XLogP3.78
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 147148911) is [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is Cc1cc(COC(=O)N2CCn3nc(C(=O)CCl)cc3C2)cc(C(F)(F)F)c1.
What is the InChIKey of [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is BTPNKYUGUHJAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O3/c1-11-4-12(6-13(5-11)18(20,21)22)10-28-17(27)24-2-3-25-14(9-24)7-15(23-25)16(26)8-19/h4-7H,2-3,8-10H2,1H3.
What are the key properties of [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 415.80 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 147148911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).