ethyl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate

C19H21F4N5O3 — CID 66687274

IUPACethyl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(N2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1
InChIInChI=1S/C19H21F4N5O3/c1-2-31-19(30)12-4-3-5-15(24-12)26-6-8-27(9-7-26)16(29)11-28-14(18(22)23)10-13(25-28)17(20)21/h3-5,10,17-18H,2,6-9,11H2,1H3
InChIKeyXRCAFJBWIORZKK-UHFFFAOYSA-N
MW443.40 g/mol
LogP2.68
Rot. Bonds7

About ethyl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate

ethyl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate (PubChem CID 66687274) has the molecular formula C19H21F4N5O3 and a molecular weight of 443.40 g/mol. Its IUPAC name is ethyl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate
PubChem CID66687274
Molecular FormulaC19H21F4N5O3
Molecular Weight443.40 g/mol
Exact Mass443.16
IUPAC Nameethyl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(N2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1
InChIInChI=1S/C19H21F4N5O3/c1-2-31-19(30)12-4-3-5-15(24-12)26-6-8-27(9-7-26)16(29)11-28-14(18(22)23)10-13(25-28)17(20)21/h3-5,10,17-18H,2,6-9,11H2,1H3
InChIKeyXRCAFJBWIORZKK-UHFFFAOYSA-N
XLogP2.68
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(2-Methylpiperidin-1-yl)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 2998133
[(2S)-5-(diethylamino)pent-3-yn-2-yl] 6-pyrazol-1-ylpyridine-2-carboxylate
CID 97236826
6-(4-{[3,5-Bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}piperazin-1-yl)pyridine-2-carboxylic acid
CID 66686706
1,2,3,4-Tetrahydronaphthalen-1-yl 6-(4-{[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]-acetyl}piperazin-1-yl)pyridine-2-carboxylate
CID 66686793
Cyclohexyl 6-(1-{[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}piperidin-4-yl)-pyridine-2-carboxylate
CID 66687047
6-[4-[2-[3,5-Bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-1-yl]pyridine-2-carboxylic acid
CID 66687208
ethyl 6-(1-{[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}piperidin-4-yl)pyridine-2-carboxylate
CID 66687311
Acetic acid 5-(5-fluoro-pyridin-2-yl)-4-oxo-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrazin-2-ylmethyl ester
CID 67975679
6-[4-[2-[3,5-Bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-3-ethylpyridine-2-carboxylic acid
CID 89483368
ethyl 5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-1,4-dimethylpyrazole-3-carboxylate
CID 118614696
ethyl 5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-1-methylpyrazole-3-carboxylate
CID 118614837
methyl 6-[5-fluoro-7-methyl-3-(trifluoromethyl)-6H-imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylate
CID 138691673

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate (CID 66687274) is ethyl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate is CCOC(=O)c1cccc(N2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1.
What is the InChIKey of ethyl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate?
The InChIKey is XRCAFJBWIORZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N5O3/c1-2-31-19(30)12-4-3-5-15(24-12)26-6-8-27(9-7-26)16(29)11-28-14(18(22)23)10-13(25-28)17(20)21/h3-5,10,17-18H,2,6-9,11H2,1H3.
What are the key properties of ethyl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate?
ethyl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate has a molecular weight of 443.40 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 66687274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).