N-[2-(4-chlorophenyl)ethyl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H19ClF2N4O — CID 995513

IUPACN-[2-(4-chlorophenyl)ethyl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCCc4ccc(Cl)cc4)c3n2)cc1
InChIInChI=1S/C23H19ClF2N4O/c1-14-2-6-16(7-3-14)19-12-20(21(25)26)30-22(29-19)18(13-28-30)23(31)27-11-10-15-4-8-17(24)9-5-15/h2-9,12-13,21H,10-11H2,1H3,(H,27,31)
InChIKeyKLLRDOMLAKUAOZ-UHFFFAOYSA-N
MW440.88 g/mol
LogP5.27
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[2-(4-chlorophenyl)ethyl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 995513) has the molecular formula C23H19ClF2N4O and a molecular weight of 440.88 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID995513
Molecular FormulaC23H19ClF2N4O
Molecular Weight440.88 g/mol
Exact Mass440.12
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCCc4ccc(Cl)cc4)c3n2)cc1
InChIInChI=1S/C23H19ClF2N4O/c1-14-2-6-16(7-3-14)19-12-20(21(25)26)30-22(29-19)18(13-28-30)23(31)27-11-10-15-4-8-17(24)9-5-15/h2-9,12-13,21H,10-11H2,1H3,(H,27,31)
InChIKeyKLLRDOMLAKUAOZ-UHFFFAOYSA-N
XLogP5.27
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.88
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 995513) is N-[2-(4-chlorophenyl)ethyl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCCc4ccc(Cl)cc4)c3n2)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is KLLRDOMLAKUAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N4O/c1-14-2-6-16(7-3-14)19-12-20(21(25)26)30-22(29-19)18(13-28-30)23(31)27-11-10-15-4-8-17(24)9-5-15/h2-9,12-13,21H,10-11H2,1H3,(H,27,31).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 440.88 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 995513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).