[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone

C26H23Cl2F3N4O2 — CID 90692309

IUPAC[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccccc1C1CCCN1C(=O)C1C(C)=Nc2cc(C(F)(F)F)nn2C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H23Cl2F3N4O2/c1-14-23(25(36)34-11-5-7-19(34)16-6-3-4-8-20(16)37-2)24(15-9-10-17(27)18(28)12-15)35-22(32-14)13-21(33-35)26(29,30)31/h3-4,6,8-10,12-13,19,23-24H,5,7,11H2,1-2H3
InChIKeyYLPXVVFOETVMAW-UHFFFAOYSA-N
MW551.40 g/mol
LogP6.89
Rot. Bonds4

About [7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone

[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone (PubChem CID 90692309) has the molecular formula C26H23Cl2F3N4O2 and a molecular weight of 551.40 g/mol. Its IUPAC name is [7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
PubChem CID90692309
Molecular FormulaC26H23Cl2F3N4O2
Molecular Weight551.40 g/mol
Exact Mass550.12
IUPAC Name[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccccc1C1CCCN1C(=O)C1C(C)=Nc2cc(C(F)(F)F)nn2C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H23Cl2F3N4O2/c1-14-23(25(36)34-11-5-7-19(34)16-6-3-4-8-20(16)37-2)24(15-9-10-17(27)18(28)12-15)35-22(32-14)13-21(33-35)26(29,30)31/h3-4,6,8-10,12-13,19,23-24H,5,7,11H2,1-2H3
InChIKeyYLPXVVFOETVMAW-UHFFFAOYSA-N
XLogP6.89
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.40
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone (CID 90692309) is [7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone is COc1ccccc1C1CCCN1C(=O)C1C(C)=Nc2cc(C(F)(F)F)nn2C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is YLPXVVFOETVMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2F3N4O2/c1-14-23(25(36)34-11-5-7-19(34)16-6-3-4-8-20(16)37-2)24(15-9-10-17(27)18(28)12-15)35-22(32-14)13-21(33-35)26(29,30)31/h3-4,6,8-10,12-13,19,23-24H,5,7,11H2,1-2H3.
What are the key properties of [7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone?
[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 551.40 g/mol, XLogP of 6.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 90692309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).