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

C41H54N8O4 — CID 158162798

IUPAC3-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1Cc1cnn(C2CCN(C3CCC3)CC2)c1C.Cc1c(Cc2cnccc2C(=O)O)cnn1C1CCN(C2CCC2)CC1
InChIInChI=1S/C21H28N4O2.C20H26N4O2/c1-15-16(12-17-13-22-9-6-20(17)21(26)27-2)14-23-25(15)19-7-10-24(11-8-19)18-4-3-5-18;1-14-15(11-16-12-21-8-5-19(16)20(25)26)13-22-24(14)18-6-9-23(10-7-18)17-3-2-4-17/h6,9,13-14,18-19H,3-5,7-8,10-12H2,1-2H3;5,8,12-13,17-18H,2-4,6-7,9-11H2,1H3,(H,25,26)
InChIKeyFWMFLBXKFCLIMZ-UHFFFAOYSA-N
MW722.94 g/mol
LogP6.22
Rot. Bonds10

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

3-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate (PubChem CID 158162798) has the molecular formula C41H54N8O4 and a molecular weight of 722.94 g/mol. Its IUPAC name is 3-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Name3-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate
PubChem CID158162798
Molecular FormulaC41H54N8O4
Molecular Weight722.94 g/mol
Exact Mass722.43
IUPAC Name3-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1Cc1cnn(C2CCN(C3CCC3)CC2)c1C.Cc1c(Cc2cnccc2C(=O)O)cnn1C1CCN(C2CCC2)CC1
InChIInChI=1S/C21H28N4O2.C20H26N4O2/c1-15-16(12-17-13-22-9-6-20(17)21(26)27-2)14-23-25(15)19-7-10-24(11-8-19)18-4-3-5-18;1-14-15(11-16-12-21-8-5-19(16)20(25)26)13-22-24(14)18-6-9-23(10-7-18)17-3-2-4-17/h6,9,13-14,18-19H,3-5,7-8,10-12H2,1-2H3;5,8,12-13,17-18H,2-4,6-7,9-11H2,1H3,(H,25,26)
InChIKeyFWMFLBXKFCLIMZ-UHFFFAOYSA-N
XLogP6.22
TPSA131.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.94
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

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
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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-[[3-Methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid
CID 161090138
3-[2-(Cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoate
CID 68734849
Methyl 2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carboxylate
CID 118213209
2-[[1-[2-Methyl-4-[2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carbonyl]oxybutyl]-6-(pyrazol-1-ylmethyl)pyridin-1-ium-3-yl]methyl]pyridine-4-carboxylic acid
CID 123278917
Methyl 2-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[2-[2-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-oxoethyl]piperidin-1-yl]propyl]pyrazolo[1,5-a]pyridin-2-yl]benzoate
CID 123502469
3-[5-[Bis(3-methylbutyl)carbamoyl]-3-[3-[2-[3-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]benzoyl]oxypiperidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]benzoic acid
CID 123953350
1-[2-(1-Methyl-4-pyridin-3-ylpyrazole-3-carbonyl)oxyethyl]-4-pyridin-3-ylpyrazole-3-carboxylic acid
CID 138624087
2-(2-acetylphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridine-5-carboxamide;ethane;methyl 2-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]benzoate
CID 144418028

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate?
The IUPAC name of 3-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate (CID 158162798) is 3-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate.
What is the SMILES notation for 3-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate?
The canonical SMILES for 3-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate is COC(=O)c1ccncc1Cc1cnn(C2CCN(C3CCC3)CC2)c1C.Cc1c(Cc2cnccc2C(=O)O)cnn1C1CCN(C2CCC2)CC1.
What is the InChIKey of 3-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate?
The InChIKey is FWMFLBXKFCLIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.C20H26N4O2/c1-15-16(12-17-13-22-9-6-20(17)21(26)27-2)14-23-25(15)19-7-10-24(11-8-19)18-4-3-5-18;1-14-15(11-16-12-21-8-5-19(16)20(25)26)13-22-24(14)18-6-9-23(10-7-18)17-3-2-4-17/h6,9,13-14,18-19H,3-5,7-8,10-12H2,1-2H3;5,8,12-13,17-18H,2-4,6-7,9-11H2,1H3,(H,25,26).
What are the key properties of 3-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate?
3-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate has a molecular weight of 722.94 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 158162798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).