3-(2,4-dichlorophenyl)-2-methyl-5-[4-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine

C20H14Cl2F3N3 — CID 141219306

IUPAC3-(2,4-dichlorophenyl)-2-methyl-5-[4-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCc1nn2c(c1-c1ccc(Cl)cc1Cl)NC(c1ccc(C(F)(F)F)cc1)=CC2
InChIInChI=1S/C20H14Cl2F3N3/c1-11-18(15-7-6-14(21)10-16(15)22)19-26-17(8-9-28(19)27-11)12-2-4-13(5-3-12)20(23,24)25/h2-8,10,26H,9H2,1H3
InChIKeyAIXLNOHZHHDNQU-UHFFFAOYSA-N
MW424.25 g/mol
LogP6.65
Rot. Bonds2

About 3-(2,4-dichlorophenyl)-2-methyl-5-[4-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine

3-(2,4-dichlorophenyl)-2-methyl-5-[4-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine (PubChem CID 141219306) has the molecular formula C20H14Cl2F3N3 and a molecular weight of 424.25 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-2-methyl-5-[4-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-2-methyl-5-[4-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine
PubChem CID141219306
Molecular FormulaC20H14Cl2F3N3
Molecular Weight424.25 g/mol
Exact Mass423.05
IUPAC Name3-(2,4-dichlorophenyl)-2-methyl-5-[4-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCc1nn2c(c1-c1ccc(Cl)cc1Cl)NC(c1ccc(C(F)(F)F)cc1)=CC2
InChIInChI=1S/C20H14Cl2F3N3/c1-11-18(15-7-6-14(21)10-16(15)22)19-26-17(8-9-28(19)27-11)12-2-4-13(5-3-12)20(23,24)25/h2-8,10,26H,9H2,1H3
InChIKeyAIXLNOHZHHDNQU-UHFFFAOYSA-N
XLogP6.65
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.25
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-2-methyl-5-[4-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(2,4-dichlorophenyl)-2-methyl-5-[4-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine (CID 141219306) is 3-(2,4-dichlorophenyl)-2-methyl-5-[4-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-2-methyl-5-[4-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(2,4-dichlorophenyl)-2-methyl-5-[4-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine is Cc1nn2c(c1-c1ccc(Cl)cc1Cl)NC(c1ccc(C(F)(F)F)cc1)=CC2.
What is the InChIKey of 3-(2,4-dichlorophenyl)-2-methyl-5-[4-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine?
The InChIKey is AIXLNOHZHHDNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F3N3/c1-11-18(15-7-6-14(21)10-16(15)22)19-26-17(8-9-28(19)27-11)12-2-4-13(5-3-12)20(23,24)25/h2-8,10,26H,9H2,1H3.
What are the key properties of 3-(2,4-dichlorophenyl)-2-methyl-5-[4-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine?
3-(2,4-dichlorophenyl)-2-methyl-5-[4-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine has a molecular weight of 424.25 g/mol, XLogP of 6.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-2-methyl-5-[4-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 141219306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).