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2-[1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid

C21H18F3N5O4 — CID 166100081

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
SMILESCOc1c(C(=O)O)nc(C(C)C(c2cnn(C(F)(F)F)c2)c2ccccc2C#N)n(C)c1=O
InChIInChI=1S/C21H18F3N5O4/c1-11(18-27-16(20(31)32)17(33-3)19(30)28(18)2)15(14-7-5-4-6-12(14)8-25)13-9-26-29(10-13)21(22,23)24/h4-7,9-11,15H,1-3H3,(H,31,32)
InChIKeyIZHJYJLKSRBXDS-UHFFFAOYSA-N
MW461.40 g/mol
LogP2.97
Rot. Bonds6

About 2-[1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid

2-[1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid (PubChem CID 166100081) has the molecular formula C21H18F3N5O4 and a molecular weight of 461.40 g/mol. Its IUPAC name is 2-[1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
PubChem CID166100081
Molecular FormulaC21H18F3N5O4
Molecular Weight461.40 g/mol
Exact Mass461.13
IUPAC Name2-[1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
SMILESCOc1c(C(=O)O)nc(C(C)C(c2cnn(C(F)(F)F)c2)c2ccccc2C#N)n(C)c1=O
InChIInChI=1S/C21H18F3N5O4/c1-11(18-27-16(20(31)32)17(33-3)19(30)28(18)2)15(14-7-5-4-6-12(14)8-25)13-9-26-29(10-13)21(22,23)24/h4-7,9-11,15H,1-3H3,(H,31,32)
InChIKeyIZHJYJLKSRBXDS-UHFFFAOYSA-N
XLogP2.97
TPSA123.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid?
The IUPAC name of 2-[1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid (CID 166100081) is 2-[1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid is COc1c(C(=O)O)nc(C(C)C(c2cnn(C(F)(F)F)c2)c2ccccc2C#N)n(C)c1=O.
What is the InChIKey of 2-[1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid?
The InChIKey is IZHJYJLKSRBXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O4/c1-11(18-27-16(20(31)32)17(33-3)19(30)28(18)2)15(14-7-5-4-6-12(14)8-25)13-9-26-29(10-13)21(22,23)24/h4-7,9-11,15H,1-3H3,(H,31,32).
What are the key properties of 2-[1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid?
2-[1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid has a molecular weight of 461.40 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid is sourced from PubChem (CID 166100081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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