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

C14H7BrCl2F3N3 — CID 19580450

IUPAC3-bromo-5-(3,4-dichlorophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1nn2c(C(F)(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc2c1Br
InChIInChI=1S/C14H7BrCl2F3N3/c1-6-12(15)13-21-10(7-2-3-8(16)9(17)4-7)5-11(14(18,19)20)23(13)22-6/h2-5H,1H3
InChIKeyIJWAKMQNQIHNTF-UHFFFAOYSA-N
MW425.04 g/mol
LogP5.79
Rot. Bonds1

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

3-bromo-5-(3,4-dichlorophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 19580450) has the molecular formula C14H7BrCl2F3N3 and a molecular weight of 425.04 g/mol. Its IUPAC name is 3-bromo-5-(3,4-dichlorophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-5-(3,4-dichlorophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID19580450
Molecular FormulaC14H7BrCl2F3N3
Molecular Weight425.04 g/mol
Exact Mass422.92
IUPAC Name3-bromo-5-(3,4-dichlorophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1nn2c(C(F)(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc2c1Br
InChIInChI=1S/C14H7BrCl2F3N3/c1-6-12(15)13-21-10(7-2-3-8(16)9(17)4-7)5-11(14(18,19)20)23(13)22-6/h2-5H,1H3
InChIKeyIJWAKMQNQIHNTF-UHFFFAOYSA-N
XLogP5.79
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.04
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine
CID 738354
3-(4-Chlorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine
CID 753149
5-(2,3-Dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 82556507
3-Bromo-6-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine
CID 1474426
3-Bromo-6-(3-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine
CID 1485560
7-(4-Chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine
CID 3152515
5-(4-Bromophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1293752
3-(4-Chlorophenyl)-2,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 2916290
2-(4-Chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 898130
3-Methyl-6-(m-chlorophenyl)-1,2,4-triazolo[4,3-b]pyridazine
CID 12726827
7-Chloro-3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine
CID 5210284
5-(4-Chlorophenyl)-7-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 974685

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3,4-dichlorophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-bromo-5-(3,4-dichlorophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 19580450) is 3-bromo-5-(3,4-dichlorophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-bromo-5-(3,4-dichlorophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-bromo-5-(3,4-dichlorophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is Cc1nn2c(C(F)(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc2c1Br.
What is the InChIKey of 3-bromo-5-(3,4-dichlorophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is IJWAKMQNQIHNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrCl2F3N3/c1-6-12(15)13-21-10(7-2-3-8(16)9(17)4-7)5-11(14(18,19)20)23(13)22-6/h2-5H,1H3.
What are the key properties of 3-bromo-5-(3,4-dichlorophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
3-bromo-5-(3,4-dichlorophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 425.04 g/mol, XLogP of 5.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3,4-dichlorophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 19580450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).