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

C23H23F2N5O4 — CID 170944629

IUPACethyl 2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C(C)C(c2cnn(C(F)F)c2)c2ccccc2C#N)n(C)c(=O)c1OC
InChIInChI=1S/C23H23F2N5O4/c1-5-34-22(32)18-19(33-4)21(31)29(3)20(28-18)13(2)17(15-11-27-30(12-15)23(24)25)16-9-7-6-8-14(16)10-26/h6-9,11-13,17,23H,5H2,1-4H3
InChIKeyMAQLCUVLDHRMPV-UHFFFAOYSA-N
MW471.46 g/mol
LogP3.36
Rot. Bonds8

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

ethyl 2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (PubChem CID 170944629) has the molecular formula C23H23F2N5O4 and a molecular weight of 471.46 g/mol. Its IUPAC name is ethyl 2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
PubChem CID170944629
Molecular FormulaC23H23F2N5O4
Molecular Weight471.46 g/mol
Exact Mass471.17
IUPAC Nameethyl 2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C(C)C(c2cnn(C(F)F)c2)c2ccccc2C#N)n(C)c(=O)c1OC
InChIInChI=1S/C23H23F2N5O4/c1-5-34-22(32)18-19(33-4)21(31)29(3)20(28-18)13(2)17(15-11-27-30(12-15)23(24)25)16-9-7-6-8-14(16)10-26/h6-9,11-13,17,23H,5H2,1-4H3
InChIKeyMAQLCUVLDHRMPV-UHFFFAOYSA-N
XLogP3.36
TPSA112.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (CID 170944629) is ethyl 2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is CCOC(=O)c1nc(C(C)C(c2cnn(C(F)F)c2)c2ccccc2C#N)n(C)c(=O)c1OC.
What is the InChIKey of ethyl 2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The InChIKey is MAQLCUVLDHRMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O4/c1-5-34-22(32)18-19(33-4)21(31)29(3)20(28-18)13(2)17(15-11-27-30(12-15)23(24)25)16-9-7-6-8-14(16)10-26/h6-9,11-13,17,23H,5H2,1-4H3.
What are the key properties of ethyl 2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
ethyl 2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate has a molecular weight of 471.46 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is sourced from PubChem (CID 170944629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).