ethyl 1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate

C16H18F3N5O2 — CID 121366399

IUPACethyl 1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2cnc(N3CCCC3)nc2)nc1C(F)(F)F
InChIInChI=1S/C16H18F3N5O2/c1-2-26-14(25)12-10-24(22-13(12)16(17,18)19)9-11-7-20-15(21-8-11)23-5-3-4-6-23/h7-8,10H,2-6,9H2,1H3
InChIKeyVZUUYQTUJHPCBC-UHFFFAOYSA-N
MW369.35 g/mol
LogP2.52
Rot. Bonds5

About ethyl 1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 121366399) has the molecular formula C16H18F3N5O2 and a molecular weight of 369.35 g/mol. Its IUPAC name is ethyl 1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID121366399
Molecular FormulaC16H18F3N5O2
Molecular Weight369.35 g/mol
Exact Mass369.14
IUPAC Nameethyl 1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2cnc(N3CCCC3)nc2)nc1C(F)(F)F
InChIInChI=1S/C16H18F3N5O2/c1-2-26-14(25)12-10-24(22-13(12)16(17,18)19)9-11-7-20-15(21-8-11)23-5-3-4-6-23/h7-8,10H,2-6,9H2,1H3
InChIKeyVZUUYQTUJHPCBC-UHFFFAOYSA-N
XLogP2.52
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 121366399) is ethyl 1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2cnc(N3CCCC3)nc2)nc1C(F)(F)F.
What is the InChIKey of ethyl 1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is VZUUYQTUJHPCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O2/c1-2-26-14(25)12-10-24(22-13(12)16(17,18)19)9-11-7-20-15(21-8-11)23-5-3-4-6-23/h7-8,10H,2-6,9H2,1H3.
What are the key properties of ethyl 1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 369.35 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 121366399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).