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

C26H26Cl2F3N5O — CID 90736062

IUPAC7-(3,4-dichlorophenyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCN(CCNC(=O)C1C(C)=Nc2cc(C(F)(F)F)nn2C1c1ccc(Cl)c(Cl)c1)c1cccc(C)c1
InChIInChI=1S/C26H26Cl2F3N5O/c1-4-35(18-7-5-6-15(2)12-18)11-10-32-25(37)23-16(3)33-22-14-21(26(29,30)31)34-36(22)24(23)17-8-9-19(27)20(28)13-17/h5-9,12-14,23-24H,4,10-11H2,1-3H3,(H,32,37)
InChIKeyKBOAKISXJAIWCE-UHFFFAOYSA-N
MW552.43 g/mol
LogP6.47
Rot. Bonds7

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

7-(3,4-dichlorophenyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 90736062) has the molecular formula C26H26Cl2F3N5O and a molecular weight of 552.43 g/mol. Its IUPAC name is 7-(3,4-dichlorophenyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(3,4-dichlorophenyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID90736062
Molecular FormulaC26H26Cl2F3N5O
Molecular Weight552.43 g/mol
Exact Mass551.15
IUPAC Name7-(3,4-dichlorophenyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCN(CCNC(=O)C1C(C)=Nc2cc(C(F)(F)F)nn2C1c1ccc(Cl)c(Cl)c1)c1cccc(C)c1
InChIInChI=1S/C26H26Cl2F3N5O/c1-4-35(18-7-5-6-15(2)12-18)11-10-32-25(37)23-16(3)33-22-14-21(26(29,30)31)34-36(22)24(23)17-8-9-19(27)20(28)13-17/h5-9,12-14,23-24H,4,10-11H2,1-3H3,(H,32,37)
InChIKeyKBOAKISXJAIWCE-UHFFFAOYSA-N
XLogP6.47
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.43
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-(3,4-dichlorophenyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dichlorophenyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(3,4-dichlorophenyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 90736062) is 7-(3,4-dichlorophenyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(3,4-dichlorophenyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(3,4-dichlorophenyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide is CCN(CCNC(=O)C1C(C)=Nc2cc(C(F)(F)F)nn2C1c1ccc(Cl)c(Cl)c1)c1cccc(C)c1.
What is the InChIKey of 7-(3,4-dichlorophenyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is KBOAKISXJAIWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2F3N5O/c1-4-35(18-7-5-6-15(2)12-18)11-10-32-25(37)23-16(3)33-22-14-21(26(29,30)31)34-36(22)24(23)17-8-9-19(27)20(28)13-17/h5-9,12-14,23-24H,4,10-11H2,1-3H3,(H,32,37).
What are the key properties of 7-(3,4-dichlorophenyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
7-(3,4-dichlorophenyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 552.43 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dichlorophenyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 90736062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).