methyl 3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid

C33H42N8O4 — CID 158635547

IUPACmethyl 3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid
SMILESCOC(=O)c1ccncc1Cc1cn([C@@H]2CNC[C@@H]2C)nc1C.Cc1nn([C@@H]2CNC[C@@H]2C)cc1Cc1cnccc1C(=O)O
InChIInChI=1S/C17H22N4O2.C16H20N4O2/c1-11-7-19-9-16(11)21-10-14(12(2)20-21)6-13-8-18-5-4-15(13)17(22)23-3;1-10-6-18-8-15(10)20-9-13(11(2)19-20)5-12-7-17-4-3-14(12)16(21)22/h4-5,8,10-11,16,19H,6-7,9H2,1-3H3;3-4,7,9-10,15,18H,5-6,8H2,1-2H3,(H,21,22)/t11-,16+;10-,15+/m00/s1
InChIKeyHZSNFCSTKNORQQ-BAHAAAARSA-N
MW614.75 g/mol
LogP3.40
Rot. Bonds8

About methyl 3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid

methyl 3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid (PubChem CID 158635547) has the molecular formula C33H42N8O4 and a molecular weight of 614.75 g/mol. Its IUPAC name is methyl 3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Namemethyl 3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid
PubChem CID158635547
Molecular FormulaC33H42N8O4
Molecular Weight614.75 g/mol
Exact Mass614.33
IUPAC Namemethyl 3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid
SMILESCOC(=O)c1ccncc1Cc1cn([C@@H]2CNC[C@@H]2C)nc1C.Cc1nn([C@@H]2CNC[C@@H]2C)cc1Cc1cnccc1C(=O)O
InChIInChI=1S/C17H22N4O2.C16H20N4O2/c1-11-7-19-9-16(11)21-10-14(12(2)20-21)6-13-8-18-5-4-15(13)17(22)23-3;1-10-6-18-8-15(10)20-9-13(11(2)19-20)5-12-7-17-4-3-14(12)16(21)22/h4-5,8,10-11,16,19H,6-7,9H2,1-3H3;3-4,7,9-10,15,18H,5-6,8H2,1-2H3,(H,21,22)/t11-,16+;10-,15+/m00/s1
InChIKeyHZSNFCSTKNORQQ-BAHAAAARSA-N
XLogP3.40
TPSA149.08 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze methyl 3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-5-(3,5-difluorophenyl)-4-[3-[3-[4-(dimethylamino)butanoyl]phenyl]-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoic acid;N',N'-dimethylethane-1,2-diamine;methyl 3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoate
CID 162216036
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
6-Methyl-2-(2-methylpyrazol-3-yl)-5-(1-piperazin-1-ylethyl)-1-propan-2-ylindolizine-7-carboxylic acid
CID 138733520
6-Methyl-2-(2-methylpyrazol-3-yl)-5-(1-piperazin-1-ylethyl)indolizine-7-carboxylic acid
CID 139385653
3-[[3-methyl-1-[(4R)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid
CID 147065342
3-[(4-Phenyl-1-piperidin-3-ylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid
CID 147508081
3-[(5-Methyl-1-piperidin-4-ylpyrazol-4-yl)methyl]pyridine-4-carboxylic acid
CID 147690365
3-[[1-(4-Aminocyclohexyl)-3-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid
CID 148729773
3-[[1-(1-Methylpyrrolidin-3-yl)-5-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid
CID 149144993
4-[1-[[6-[2-(4-Pyridin-2-ylpyrazol-1-yl)ethyl]-3-pyridinyl]amino]butyl]benzoic acid
CID 152214669
Methyl 2-[5-[3-(1-methylpyrazol-4-yl)propylamino]-2-pyridinyl]pyridine-4-carboxylate
CID 152700828

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid?
The IUPAC name of methyl 3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid (CID 158635547) is methyl 3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for methyl 3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for methyl 3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid is COC(=O)c1ccncc1Cc1cn([C@@H]2CNC[C@@H]2C)nc1C.Cc1nn([C@@H]2CNC[C@@H]2C)cc1Cc1cnccc1C(=O)O.
What is the InChIKey of methyl 3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid?
The InChIKey is HZSNFCSTKNORQQ-BAHAAAARSA-N. The full InChI is InChI=1S/C17H22N4O2.C16H20N4O2/c1-11-7-19-9-16(11)21-10-14(12(2)20-21)6-13-8-18-5-4-15(13)17(22)23-3;1-10-6-18-8-15(10)20-9-13(11(2)19-20)5-12-7-17-4-3-14(12)16(21)22/h4-5,8,10-11,16,19H,6-7,9H2,1-3H3;3-4,7,9-10,15,18H,5-6,8H2,1-2H3,(H,21,22)/t11-,16+;10-,15+/m00/s1.
What are the key properties of methyl 3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid?
methyl 3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid has a molecular weight of 614.75 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;3-[[3-methyl-1-[(3S,4S)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 158635547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).