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

C19H20F3N5O2 — CID 143967000

IUPACethane;ethyl 5-[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCC.CCOC(=O)c1cncc(-c2cnc(C)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C17H14F3N5O2.C2H6/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;1-2/h4-9H,3H2,1-2H3;1-2H3
InChIKeyJDOUNJLPKGGQBF-UHFFFAOYSA-N
MW407.40 g/mol
LogP4.25
Rot. Bonds4

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

ethane;ethyl 5-[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 143967000) has the molecular formula C19H20F3N5O2 and a molecular weight of 407.40 g/mol. Its IUPAC name is ethane;ethyl 5-[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 5-[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID143967000
Molecular FormulaC19H20F3N5O2
Molecular Weight407.40 g/mol
Exact Mass407.16
IUPAC Nameethane;ethyl 5-[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCC.CCOC(=O)c1cncc(-c2cnc(C)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C17H14F3N5O2.C2H6/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;1-2/h4-9H,3H2,1-2H3;1-2H3
InChIKeyJDOUNJLPKGGQBF-UHFFFAOYSA-N
XLogP4.25
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Tracazolate
CID 5522
Ridine-5-carboxylic acid ethyl ester
CID 14590509
Ethyl 7-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 754764
1-Ethyl-4-(N''-isopropylidene-hydrazino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid ethyl ester
CID 53694473
Prop-2-ynyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 9972017
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
Cyclopropylmethyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10064358
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

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 5-[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethane;ethyl 5-[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (CID 143967000) is ethane;ethyl 5-[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethane;ethyl 5-[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethane;ethyl 5-[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is CC.CCOC(=O)c1cncc(-c2cnc(C)nc2-n2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of ethane;ethyl 5-[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is JDOUNJLPKGGQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O2.C2H6/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;1-2/h4-9H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 5-[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
ethane;ethyl 5-[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 407.40 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 5-[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 143967000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).