ethyl 5-[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate

C17H14F3N5O2 — CID 143967001

IUPACethyl 5-[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(C)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C17H14F3N5O2/c1-3-27-16(26)12-6-11(7-21-8-12)13-9-22-10(2)23-15(13)25-5-4-14(24-25)17(18,19)20/h4-9H,3H2,1-2H3
InChIKeySXQCGTTYHLXWJN-UHFFFAOYSA-N
MW377.33 g/mol
LogP3.23
Rot. Bonds4

About ethyl 5-[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate

ethyl 5-[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 143967001) has the molecular formula C17H14F3N5O2 and a molecular weight of 377.33 g/mol. Its IUPAC name is ethyl 5-[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID143967001
Molecular FormulaC17H14F3N5O2
Molecular Weight377.33 g/mol
Exact Mass377.11
IUPAC Nameethyl 5-[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(C)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C17H14F3N5O2/c1-3-27-16(26)12-6-11(7-21-8-12)13-9-22-10(2)23-15(13)25-5-4-14(24-25)17(18,19)20/h4-9H,3H2,1-2H3
InChIKeySXQCGTTYHLXWJN-UHFFFAOYSA-N
XLogP3.23
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Ridine-5-carboxylic acid ethyl ester
CID 14590509
Ethyl 7-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 754764
Prop-2-enyl 4-amino-6-methyl-1-pent-4-enylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 9994975
Prop-2-enyl 4-amino-1-(3-methylbutyl)pyrazolo[3,4-b]pyridine-5-carboxylate
CID 10016983
Prop-2-enyl 4-amino-1-hex-5-ynyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10018405
Ethyl 4-amino-1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10083347
Prop-2-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10086279
Ethyl 4-amino-1-benzyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10086715
Prop-2-enyl 4-amino-6-methyl-1-prop-2-enylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10355880
Prop-2-enyl 4-amino-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10356767
Prop-2-enyl 4-amino-6-methyl-1-pent-3-ynylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10357326
Prop-2-enyl 4-amino-6-methyl-1-(3-methylbutyl)pyrazolo[3,4-b]pyridine-5-carboxylate
CID 10357563

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (CID 143967001) is ethyl 5-[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(C)nc2-n2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of ethyl 5-[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is SXQCGTTYHLXWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O2/c1-3-27-16(26)12-6-11(7-21-8-12)13-9-22-10(2)23-15(13)25-5-4-14(24-25)17(18,19)20/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 5-[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 377.33 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 143967001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).