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

C21H19F2N5O4 — CID 170944734

IUPAC2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)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)c2)c2ccccc2C#N)n(C)c1=O
InChIInChI=1S/C21H19F2N5O4/c1-11(18-26-16(20(30)31)17(32-3)19(29)27(18)2)15(13-9-25-28(10-13)21(22)23)14-7-5-4-6-12(14)8-24/h4-7,9-11,15,21H,1-3H3,(H,30,31)
InChIKeyCNMNDXVRKKHPKQ-UHFFFAOYSA-N
MW443.41 g/mol
LogP2.89
Rot. Bonds7

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

2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid (PubChem CID 170944734) has the molecular formula C21H19F2N5O4 and a molecular weight of 443.41 g/mol. Its IUPAC name is 2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
PubChem CID170944734
Molecular FormulaC21H19F2N5O4
Molecular Weight443.41 g/mol
Exact Mass443.14
IUPAC Name2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)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)c2)c2ccccc2C#N)n(C)c1=O
InChIInChI=1S/C21H19F2N5O4/c1-11(18-26-16(20(30)31)17(32-3)19(29)27(18)2)15(13-9-25-28(10-13)21(22)23)14-7-5-4-6-12(14)8-24/h4-7,9-11,15,21H,1-3H3,(H,30,31)
InChIKeyCNMNDXVRKKHPKQ-UHFFFAOYSA-N
XLogP2.89
TPSA123.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 52.89
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-(difluoromethyl)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-(difluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid (CID 170944734) is 2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)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-(difluoromethyl)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-(difluoromethyl)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)c2)c2ccccc2C#N)n(C)c1=O.
What is the InChIKey of 2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid?
The InChIKey is CNMNDXVRKKHPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O4/c1-11(18-26-16(20(30)31)17(32-3)19(29)27(18)2)15(13-9-25-28(10-13)21(22)23)14-7-5-4-6-12(14)8-24/h4-7,9-11,15,21H,1-3H3,(H,30,31).
What are the key properties of 2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid?
2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid has a molecular weight of 443.41 g/mol, XLogP of 2.89, 7 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-(difluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid is sourced from PubChem (CID 170944734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).