3-chloro-N-(3,4-dimethylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C20H14ClF3N4O2 — CID 1113759

IUPAC3-chloro-N-(3,4-dimethylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccco4)nc3c2Cl)cc1C
InChIInChI=1S/C20H14ClF3N4O2/c1-10-5-6-12(8-11(10)2)25-19(29)17-16(21)18-26-13(14-4-3-7-30-14)9-15(20(22,23)24)28(18)27-17/h3-9H,1-2H3,(H,25,29)
InChIKeyJVJQDUOZLNFHMC-UHFFFAOYSA-N
MW434.81 g/mol
LogP5.53
Rot. Bonds3

About 3-chloro-N-(3,4-dimethylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

3-chloro-N-(3,4-dimethylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1113759) has the molecular formula C20H14ClF3N4O2 and a molecular weight of 434.81 g/mol. Its IUPAC name is 3-chloro-N-(3,4-dimethylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(3,4-dimethylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1113759
Molecular FormulaC20H14ClF3N4O2
Molecular Weight434.81 g/mol
Exact Mass434.08
IUPAC Name3-chloro-N-(3,4-dimethylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccco4)nc3c2Cl)cc1C
InChIInChI=1S/C20H14ClF3N4O2/c1-10-5-6-12(8-11(10)2)25-19(29)17-16(21)18-26-13(14-4-3-7-30-14)9-15(20(22,23)24)28(18)27-17/h3-9H,1-2H3,(H,25,29)
InChIKeyJVJQDUOZLNFHMC-UHFFFAOYSA-N
XLogP5.53
TPSA72.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.81
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3,4-dimethylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-chloro-N-(3,4-dimethylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1113759) is 3-chloro-N-(3,4-dimethylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(3,4-dimethylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-chloro-N-(3,4-dimethylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccco4)nc3c2Cl)cc1C.
What is the InChIKey of 3-chloro-N-(3,4-dimethylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is JVJQDUOZLNFHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O2/c1-10-5-6-12(8-11(10)2)25-19(29)17-16(21)18-26-13(14-4-3-7-30-14)9-15(20(22,23)24)28(18)27-17/h3-9H,1-2H3,(H,25,29).
What are the key properties of 3-chloro-N-(3,4-dimethylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-chloro-N-(3,4-dimethylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 434.81 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3,4-dimethylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1113759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).