7-(3,4-dichlorophenyl)-5-methyl-N-(1-phenylethyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

C23H19Cl2F3N4O — CID 90687169

IUPAC7-(3,4-dichlorophenyl)-5-methyl-N-(1-phenylethyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)NC(C)c1ccccc1
InChIInChI=1S/C23H19Cl2F3N4O/c1-12(14-6-4-3-5-7-14)30-22(33)20-13(2)29-19-11-18(23(26,27)28)31-32(19)21(20)15-8-9-16(24)17(25)10-15/h3-12,20-21H,1-2H3,(H,30,33)
InChIKeyMAOPKDHAGDOXOA-UHFFFAOYSA-N
MW495.33 g/mol
LogP6.40
Rot. Bonds4

About 7-(3,4-dichlorophenyl)-5-methyl-N-(1-phenylethyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

7-(3,4-dichlorophenyl)-5-methyl-N-(1-phenylethyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 90687169) has the molecular formula C23H19Cl2F3N4O and a molecular weight of 495.33 g/mol. Its IUPAC name is 7-(3,4-dichlorophenyl)-5-methyl-N-(1-phenylethyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(3,4-dichlorophenyl)-5-methyl-N-(1-phenylethyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID90687169
Molecular FormulaC23H19Cl2F3N4O
Molecular Weight495.33 g/mol
Exact Mass494.09
IUPAC Name7-(3,4-dichlorophenyl)-5-methyl-N-(1-phenylethyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)NC(C)c1ccccc1
InChIInChI=1S/C23H19Cl2F3N4O/c1-12(14-6-4-3-5-7-14)30-22(33)20-13(2)29-19-11-18(23(26,27)28)31-32(19)21(20)15-8-9-16(24)17(25)10-15/h3-12,20-21H,1-2H3,(H,30,33)
InChIKeyMAOPKDHAGDOXOA-UHFFFAOYSA-N
XLogP6.40
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.33
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dichlorophenyl)-5-methyl-N-(1-phenylethyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(3,4-dichlorophenyl)-5-methyl-N-(1-phenylethyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 90687169) is 7-(3,4-dichlorophenyl)-5-methyl-N-(1-phenylethyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(3,4-dichlorophenyl)-5-methyl-N-(1-phenylethyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(3,4-dichlorophenyl)-5-methyl-N-(1-phenylethyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide is CC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)NC(C)c1ccccc1.
What is the InChIKey of 7-(3,4-dichlorophenyl)-5-methyl-N-(1-phenylethyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is MAOPKDHAGDOXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F3N4O/c1-12(14-6-4-3-5-7-14)30-22(33)20-13(2)29-19-11-18(23(26,27)28)31-32(19)21(20)15-8-9-16(24)17(25)10-15/h3-12,20-21H,1-2H3,(H,30,33).
What are the key properties of 7-(3,4-dichlorophenyl)-5-methyl-N-(1-phenylethyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
7-(3,4-dichlorophenyl)-5-methyl-N-(1-phenylethyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 495.33 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dichlorophenyl)-5-methyl-N-(1-phenylethyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 90687169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).