7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid

C20H13F3N6O2 — CID 76668933

IUPAC7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(C#N)cc2)n2nnnc2N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H13F3N6O2/c1-11-16(18(30)31)17(13-7-5-12(10-24)6-8-13)29-19(25-26-27-29)28(11)15-4-2-3-14(9-15)20(21,22)23/h2-9,17H,1H3,(H,30,31)
InChIKeyDBCZLPWMBXJBNC-UHFFFAOYSA-N
MW426.36 g/mol
LogP3.66
Rot. Bonds3

About 7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid

7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 76668933) has the molecular formula C20H13F3N6O2 and a molecular weight of 426.36 g/mol. Its IUPAC name is 7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID76668933
Molecular FormulaC20H13F3N6O2
Molecular Weight426.36 g/mol
Exact Mass426.11
IUPAC Name7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(C#N)cc2)n2nnnc2N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H13F3N6O2/c1-11-16(18(30)31)17(13-7-5-12(10-24)6-8-13)29-19(25-26-27-29)28(11)15-4-2-3-14(9-15)20(21,22)23/h2-9,17H,1H3,(H,30,31)
InChIKeyDBCZLPWMBXJBNC-UHFFFAOYSA-N
XLogP3.66
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(bromomethyl)-7-(4-cyanophenyl)-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 58032604
(4S)-4-(4-cyanophenyl)-3-ethyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
CID 68660058
ethyl 2-amino-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 66628216
5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylic acid;iodomethane;methyl 5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 157235644
4-(4-cyanophenyl)-2-imino-6-methyl-3-(methylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
CID 123957699
5-carbamoyl-4-(4-cyanophenyl)-2-methyl-6-(methylamino)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid
CID 67558493
(4R)-4-(4-cyanophenyl)-6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
CID 59145668
3-carbamoyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylic acid
CID 91457896
3-[[4-[(E)-2-carboxyethenyl]phenyl]methyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
CID 59411350
4-[[(4R)-5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]benzoic acid
CID 11421256
ethyl 7-(4-cyanophenyl)-2-[[hydroxy(methoxy)methyl]amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 91188135
6-amino-4-(4-cyanophenyl)-2-methyl-5-(propan-2-ylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid
CID 71054326

Frequently Asked Questions

What is the IUPAC name of 7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 76668933) is 7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid is CC1=C(C(=O)O)C(c2ccc(C#N)cc2)n2nnnc2N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is DBCZLPWMBXJBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N6O2/c1-11-16(18(30)31)17(13-7-5-12(10-24)6-8-13)29-19(25-26-27-29)28(11)15-4-2-3-14(9-15)20(21,22)23/h2-9,17H,1H3,(H,30,31).
What are the key properties of 7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 426.36 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 76668933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).