ethyl 5-[(3-carbamoylpiperidin-1-yl)methyl]-1-(2-fluorophenyl)pyrazole-4-carboxylate

C19H23FN4O3 — CID 126467541

IUPACethyl 5-[(3-carbamoylpiperidin-1-yl)methyl]-1-(2-fluorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2F)c1CN1CCCC(C(N)=O)C1
InChIInChI=1S/C19H23FN4O3/c1-2-27-19(26)14-10-22-24(16-8-4-3-7-15(16)20)17(14)12-23-9-5-6-13(11-23)18(21)25/h3-4,7-8,10,13H,2,5-6,9,11-12H2,1H3,(H2,21,25)
InChIKeyGRGLGADVGDQZMU-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.89
Rot. Bonds6

About ethyl 5-[(3-carbamoylpiperidin-1-yl)methyl]-1-(2-fluorophenyl)pyrazole-4-carboxylate

ethyl 5-[(3-carbamoylpiperidin-1-yl)methyl]-1-(2-fluorophenyl)pyrazole-4-carboxylate (PubChem CID 126467541) has the molecular formula C19H23FN4O3 and a molecular weight of 374.42 g/mol. Its IUPAC name is ethyl 5-[(3-carbamoylpiperidin-1-yl)methyl]-1-(2-fluorophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-carbamoylpiperidin-1-yl)methyl]-1-(2-fluorophenyl)pyrazole-4-carboxylate
PubChem CID126467541
Molecular FormulaC19H23FN4O3
Molecular Weight374.42 g/mol
Exact Mass374.18
IUPAC Nameethyl 5-[(3-carbamoylpiperidin-1-yl)methyl]-1-(2-fluorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2F)c1CN1CCCC(C(N)=O)C1
InChIInChI=1S/C19H23FN4O3/c1-2-27-19(26)14-10-22-24(16-8-4-3-7-15(16)20)17(14)12-23-9-5-6-13(11-23)18(21)25/h3-4,7-8,10,13H,2,5-6,9,11-12H2,1H3,(H2,21,25)
InChIKeyGRGLGADVGDQZMU-UHFFFAOYSA-N
XLogP1.89
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazole-4-carboxylate
CID 124574199
ethyl 1-methyl-5-[[(3R)-3-methylpiperidin-1-yl]methyl]pyrazole-4-carboxylate
CID 124574200
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[(3S)-3-hydroxypiperidin-1-yl]methyl]pyrazole-4-carboxylate
CID 125171295
ethyl (3R)-1-[(1-phenyltetrazol-5-yl)methyl]piperidine-3-carboxylate
CID 31314529
ethyl (3R)-1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 103885835
ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763740
ethyl (3R)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763743
1-[(2-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 66899395
2-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid
CID 43473268
ethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763085
ethyl 1-(naphthalen-1-ylmethyl)piperidine-3-carboxylate
CID 2838593
1-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]piperidine-3-carboxamide
CID 45196019

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-carbamoylpiperidin-1-yl)methyl]-1-(2-fluorophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(3-carbamoylpiperidin-1-yl)methyl]-1-(2-fluorophenyl)pyrazole-4-carboxylate (CID 126467541) is ethyl 5-[(3-carbamoylpiperidin-1-yl)methyl]-1-(2-fluorophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(3-carbamoylpiperidin-1-yl)methyl]-1-(2-fluorophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(3-carbamoylpiperidin-1-yl)methyl]-1-(2-fluorophenyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2F)c1CN1CCCC(C(N)=O)C1.
What is the InChIKey of ethyl 5-[(3-carbamoylpiperidin-1-yl)methyl]-1-(2-fluorophenyl)pyrazole-4-carboxylate?
The InChIKey is GRGLGADVGDQZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O3/c1-2-27-19(26)14-10-22-24(16-8-4-3-7-15(16)20)17(14)12-23-9-5-6-13(11-23)18(21)25/h3-4,7-8,10,13H,2,5-6,9,11-12H2,1H3,(H2,21,25).
What are the key properties of ethyl 5-[(3-carbamoylpiperidin-1-yl)methyl]-1-(2-fluorophenyl)pyrazole-4-carboxylate?
ethyl 5-[(3-carbamoylpiperidin-1-yl)methyl]-1-(2-fluorophenyl)pyrazole-4-carboxylate has a molecular weight of 374.42 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-carbamoylpiperidin-1-yl)methyl]-1-(2-fluorophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 126467541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).