ethane;ethyl 7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

C25H25Cl2FN4O2 — CID 142297765

IUPACethane;ethyl 7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCC.CCOC(=O)c1cc2nc(-c3ccc(Cl)c(F)c3)cc(N(C)c3c(C)cccc3Cl)n2n1
InChIInChI=1S/C23H19Cl2FN4O2.C2H6/c1-4-32-23(31)19-11-20-27-18(14-8-9-15(24)17(26)10-14)12-21(30(20)28-19)29(3)22-13(2)6-5-7-16(22)25;1-2/h5-12H,4H2,1-3H3;1-2H3
InChIKeyBVVCLDSDNPKIRO-UHFFFAOYSA-N
MW503.41 g/mol
LogP7.12
Rot. Bonds5

About ethane;ethyl 7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

ethane;ethyl 7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 142297765) has the molecular formula C25H25Cl2FN4O2 and a molecular weight of 503.41 g/mol. Its IUPAC name is ethane;ethyl 7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID142297765
Molecular FormulaC25H25Cl2FN4O2
Molecular Weight503.41 g/mol
Exact Mass502.13
IUPAC Nameethane;ethyl 7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCC.CCOC(=O)c1cc2nc(-c3ccc(Cl)c(F)c3)cc(N(C)c3c(C)cccc3Cl)n2n1
InChIInChI=1S/C23H19Cl2FN4O2.C2H6/c1-4-32-23(31)19-11-20-27-18(14-8-9-15(24)17(26)10-14)12-21(30(20)28-19)29(3)22-13(2)6-5-7-16(22)25;1-2/h5-12H,4H2,1-3H3;1-2H3
InChIKeyBVVCLDSDNPKIRO-UHFFFAOYSA-N
XLogP7.12
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.41
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of ethane;ethyl 7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 142297765) is ethane;ethyl 7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for ethane;ethyl 7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for ethane;ethyl 7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is CC.CCOC(=O)c1cc2nc(-c3ccc(Cl)c(F)c3)cc(N(C)c3c(C)cccc3Cl)n2n1.
What is the InChIKey of ethane;ethyl 7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is BVVCLDSDNPKIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2FN4O2.C2H6/c1-4-32-23(31)19-11-20-27-18(14-8-9-15(24)17(26)10-14)12-21(30(20)28-19)29(3)22-13(2)6-5-7-16(22)25;1-2/h5-12H,4H2,1-3H3;1-2H3.
What are the key properties of ethane;ethyl 7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
ethane;ethyl 7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 503.41 g/mol, XLogP of 7.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 142297765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).