2,7-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

C16H12F3N3O2 — CID 45496387

IUPAC2,7-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCc1nn2c(C)c(C(=O)O)cnc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H12F3N3O2/c1-8-13(10-3-5-11(6-4-10)16(17,18)19)14-20-7-12(15(23)24)9(2)22(14)21-8/h3-7H,1-2H3,(H,23,24)
InChIKeyMDDMAFVPFIGUPS-UHFFFAOYSA-N
MW335.29 g/mol
LogP3.73
Rot. Bonds2

About 2,7-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

2,7-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 45496387) has the molecular formula C16H12F3N3O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 2,7-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2,7-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID45496387
Molecular FormulaC16H12F3N3O2
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Name2,7-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCc1nn2c(C)c(C(=O)O)cnc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H12F3N3O2/c1-8-13(10-3-5-11(6-4-10)16(17,18)19)14-20-7-12(15(23)24)9(2)22(14)21-8/h3-7H,1-2H3,(H,23,24)
InChIKeyMDDMAFVPFIGUPS-UHFFFAOYSA-N
XLogP3.73
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-p-tolyl-1H-pyrazol-1-yl)isonicotinic acid
CID 76901247
Ethyl 7-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 679547
Ethyl 7-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 754764
2-(4-Chlorophenyl)-7-methylpyrazolo(1,5-a)pyrimidine-6-carboxylic acid
CID 5308312
7-(4-Fluorophenyl)pyrazolo(1,5-a)pyrimidine-2-carboxylic acid
CID 4775471
7-Phenylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 6487614
1-[6-[3-(Dimethylcarbamoyl)phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 157010569
1-(7-Methyl-3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 641891
1-(7-Methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 708078
Ethyl 3-(3-bromophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 1003221
Ethyl 2-(4-methylphenyl)-7-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 9551527
Methyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 673655

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 2,7-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 45496387) is 2,7-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2,7-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2,7-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is Cc1nn2c(C)c(C(=O)O)cnc2c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,7-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is MDDMAFVPFIGUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2/c1-8-13(10-3-5-11(6-4-10)16(17,18)19)14-20-7-12(15(23)24)9(2)22(14)21-8/h3-7H,1-2H3,(H,23,24).
What are the key properties of 2,7-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
2,7-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 335.29 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 45496387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).