ethyl 4-(2-chloroacetyl)-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

C18H15ClF3N3O3 — CID 15101088

IUPACethyl 4-(2-chloroacetyl)-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c1N(C(=O)CCl)CC=C2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15ClF3N3O3/c1-2-28-17(27)13-10-23-25-14(6-7-24(16(13)25)15(26)9-19)11-4-3-5-12(8-11)18(20,21)22/h3-6,8,10H,2,7,9H2,1H3
InChIKeyLAAYLHBSMQSQRU-UHFFFAOYSA-N
MW413.78 g/mol
LogP3.55
Rot. Bonds4

About ethyl 4-(2-chloroacetyl)-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 4-(2-chloroacetyl)-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 15101088) has the molecular formula C18H15ClF3N3O3 and a molecular weight of 413.78 g/mol. Its IUPAC name is ethyl 4-(2-chloroacetyl)-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chloroacetyl)-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID15101088
Molecular FormulaC18H15ClF3N3O3
Molecular Weight413.78 g/mol
Exact Mass413.08
IUPAC Nameethyl 4-(2-chloroacetyl)-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c1N(C(=O)CCl)CC=C2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15ClF3N3O3/c1-2-28-17(27)13-10-23-25-14(6-7-24(16(13)25)15(26)9-19)11-4-3-5-12(8-11)18(20,21)22/h3-6,8,10H,2,7,9H2,1H3
InChIKeyLAAYLHBSMQSQRU-UHFFFAOYSA-N
XLogP3.55
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.78
LogP ≤ 53.55
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 ethyl 4-(2-chloroacetyl)-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 4-(2-chloroacetyl)-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 15101088) is ethyl 4-(2-chloroacetyl)-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-chloroacetyl)-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 4-(2-chloroacetyl)-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c1N(C(=O)CCl)CC=C2c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 4-(2-chloroacetyl)-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is LAAYLHBSMQSQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3O3/c1-2-28-17(27)13-10-23-25-14(6-7-24(16(13)25)15(26)9-19)11-4-3-5-12(8-11)18(20,21)22/h3-6,8,10H,2,7,9H2,1H3.
What are the key properties of ethyl 4-(2-chloroacetyl)-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 4-(2-chloroacetyl)-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 413.78 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloroacetyl)-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 15101088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).