ethyl 1-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-4-carboxylate

C14H17ClN4O2 — CID 81495243

IUPACethyl 1-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(C(C)C)nc(Cl)c2C)c1
InChIInChI=1S/C14H17ClN4O2/c1-5-21-14(20)10-6-16-19(7-10)13-9(4)11(15)17-12(18-13)8(2)3/h6-8H,5H2,1-4H3
InChIKeyFDBOQABCIHVYNH-UHFFFAOYSA-N
MW308.77 g/mol
LogP2.92
Rot. Bonds4

About ethyl 1-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-4-carboxylate

ethyl 1-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-4-carboxylate (PubChem CID 81495243) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is ethyl 1-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-4-carboxylate
PubChem CID81495243
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC Nameethyl 1-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(C(C)C)nc(Cl)c2C)c1
InChIInChI=1S/C14H17ClN4O2/c1-5-21-14(20)10-6-16-19(7-10)13-9(4)11(15)17-12(18-13)8(2)3/h6-8H,5H2,1-4H3
InChIKeyFDBOQABCIHVYNH-UHFFFAOYSA-N
XLogP2.92
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-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 1-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-4-carboxylate (CID 81495243) is ethyl 1-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(C(C)C)nc(Cl)c2C)c1.
What is the InChIKey of ethyl 1-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-4-carboxylate?
The InChIKey is FDBOQABCIHVYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-5-21-14(20)10-6-16-19(7-10)13-9(4)11(15)17-12(18-13)8(2)3/h6-8H,5H2,1-4H3.
What are the key properties of ethyl 1-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-4-carboxylate?
ethyl 1-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-4-carboxylate has a molecular weight of 308.77 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 81495243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).