3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate

C37H50N8O4 — CID 159012475

IUPAC3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate
SMILESCCN1CCC(n2ncc(Cc3cnccc3C(=O)O)c2C)CC1.CCN1CCC(n2ncc(Cc3cnccc3C(=O)OC)c2C)CC1
InChIInChI=1S/C19H26N4O2.C18H24N4O2/c1-4-22-9-6-17(7-10-22)23-14(2)15(13-21-23)11-16-12-20-8-5-18(16)19(24)25-3;1-3-21-8-5-16(6-9-21)22-13(2)14(12-20-22)10-15-11-19-7-4-17(15)18(23)24/h5,8,12-13,17H,4,6-7,9-11H2,1-3H3;4,7,11-12,16H,3,5-6,8-10H2,1-2H3,(H,23,24)
InChIKeyJSQZLZIBVOFMHO-UHFFFAOYSA-N
MW670.86 g/mol
LogP5.15
Rot. Bonds10

About 3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate

3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate (PubChem CID 159012475) has the molecular formula C37H50N8O4 and a molecular weight of 670.86 g/mol. Its IUPAC name is 3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Name3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate
PubChem CID159012475
Molecular FormulaC37H50N8O4
Molecular Weight670.86 g/mol
Exact Mass670.40
IUPAC Name3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate
SMILESCCN1CCC(n2ncc(Cc3cnccc3C(=O)O)c2C)CC1.CCN1CCC(n2ncc(Cc3cnccc3C(=O)OC)c2C)CC1
InChIInChI=1S/C19H26N4O2.C18H24N4O2/c1-4-22-9-6-17(7-10-22)23-14(2)15(13-21-23)11-16-12-20-8-5-18(16)19(24)25-3;1-3-21-8-5-16(6-9-21)22-13(2)14(12-20-22)10-15-11-19-7-4-17(15)18(23)24/h5,8,12-13,17H,4,6-7,9-11H2,1-3H3;4,7,11-12,16H,3,5-6,8-10H2,1-2H3,(H,23,24)
InChIKeyJSQZLZIBVOFMHO-UHFFFAOYSA-N
XLogP5.15
TPSA131.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.86
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate with MolForge

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Related Compounds

[2-(4-Fluorophenyl)-3-(4-pyridinyl)pyrazolo[1,5-a]pyridin-5-yl]methyl Isonicotinate
CID 10159364
2-[2-(4-Fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-5-yl]-3-methylpyridine-4-carboxylic acid
CID 91062342
3-[[5-Methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid
CID 147177049
3-[[1-[2-(4,4-Difluoropiperidin-1-yl)ethyl]-5-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid
CID 147900439
Lithium;ethyl 6-methyl-7-[1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate;methane;6-methyl-7-[1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylic acid;hydroxide
CID 157724655
3-[[4-Pyridin-4-yl-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-3-yl]methyl]pyridine-4-carboxylic acid
CID 157725149
3-[[1-[2-(4,4-Difluoropiperidin-1-yl)ethyl]-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid
CID 158074720
3-[3-Pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid;3-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 158631057
3-[[3-Methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid
CID 161090138
Methyl 4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylate;4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 167618156
Sodium;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid;hydroxide
CID 167687257
Sodium;methyl 4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylate;4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid;hydroxide
CID 167711531

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate?
The IUPAC name of 3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate (CID 159012475) is 3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate.
What is the SMILES notation for 3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate?
The canonical SMILES for 3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate is CCN1CCC(n2ncc(Cc3cnccc3C(=O)O)c2C)CC1.CCN1CCC(n2ncc(Cc3cnccc3C(=O)OC)c2C)CC1.
What is the InChIKey of 3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate?
The InChIKey is JSQZLZIBVOFMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2.C18H24N4O2/c1-4-22-9-6-17(7-10-22)23-14(2)15(13-21-23)11-16-12-20-8-5-18(16)19(24)25-3;1-3-21-8-5-16(6-9-21)22-13(2)14(12-20-22)10-15-11-19-7-4-17(15)18(23)24/h5,8,12-13,17H,4,6-7,9-11H2,1-3H3;4,7,11-12,16H,3,5-6,8-10H2,1-2H3,(H,23,24).
What are the key properties of 3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate?
3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate has a molecular weight of 670.86 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 159012475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).