3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylate

C37H52N10O4 — CID 158004039

IUPAC3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1Cc1c(C)cnn1C1CCCN(CCN)C1.Cc1cnn(C2CCCN(CCN)C2)c1Cc1cnccc1C(=O)O
InChIInChI=1S/C19H27N5O2.C18H25N5O2/c1-14-11-22-24(16-4-3-8-23(13-16)9-6-20)18(14)10-15-12-21-7-5-17(15)19(25)26-2;1-13-10-21-23(15-3-2-7-22(12-15)8-5-19)17(13)9-14-11-20-6-4-16(14)18(24)25/h5,7,11-12,16H,3-4,6,8-10,13,20H2,1-2H3;4,6,10-11,15H,2-3,5,7-9,12,19H2,1H3,(H,24,25)
InChIKeyFEBNIWAWHGADBE-UHFFFAOYSA-N
MW700.89 g/mol
LogP3.03
Rot. Bonds12

About 3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylate

3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylate (PubChem CID 158004039) has the molecular formula C37H52N10O4 and a molecular weight of 700.89 g/mol. Its IUPAC name is 3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Name3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylate
PubChem CID158004039
Molecular FormulaC37H52N10O4
Molecular Weight700.89 g/mol
Exact Mass700.42
IUPAC Name3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1Cc1c(C)cnn1C1CCCN(CCN)C1.Cc1cnn(C2CCCN(CCN)C2)c1Cc1cnccc1C(=O)O
InChIInChI=1S/C19H27N5O2.C18H25N5O2/c1-14-11-22-24(16-4-3-8-23(13-16)9-6-20)18(14)10-15-12-21-7-5-17(15)19(25)26-2;1-13-10-21-23(15-3-2-7-22(12-15)8-5-19)17(13)9-14-11-20-6-4-16(14)18(24)25/h5,7,11-12,16H,3-4,6,8-10,13,20H2,1-2H3;4,6,10-11,15H,2-3,5,7-9,12,19H2,1H3,(H,24,25)
InChIKeyFEBNIWAWHGADBE-UHFFFAOYSA-N
XLogP3.03
TPSA183.54 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.89
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylate with MolForge

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Related Compounds

5-Fluoro-2-[5-(3-pyrazol-1-ylpropylamino)-2-pyridinyl]pyridine-4-carboxylic acid
CID 132208554
6-Methyl-2-(2-methylpyrazol-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
CID 134340756
6-Methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
CID 138733374
methyl 3-[[5-fluoro-1-[(3S)-pyrrolidin-3-yl]indazol-3-yl]methyl]pyridine-4-carboxylate
CID 148038138
methyl 3-[[5-fluoro-1-[(3R)-pyrrolidin-3-yl]indazol-3-yl]methyl]pyridine-4-carboxylate
CID 148038139
3-[[4-Pyridin-4-yl-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-3-yl]methyl]pyridine-4-carboxylic acid
CID 157725149
N-cyano-3-[[5-fluoro-1-[2-(4-fluoro-4-methylpiperidin-1-yl)ethyl]indazol-3-yl]methyl]pyridine-4-carboxamide;3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxylic acid
CID 157853302
3-[[1-[2-(4,4-Difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid
CID 158430999
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(2-methylpyrazol-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide;6-methyl-2-(2-methylpyrazol-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
CID 158749894
3-[[1-[2-(4,4-Difluoropiperidin-1-yl)ethyl]-4-methyl-5-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid
CID 158941703
N-cyano-3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxamide;3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxylic acid
CID 159446723
3-[[1-[2-(4,4-Difluoropiperidin-1-yl)ethyl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid
CID 160561273

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylate?
The IUPAC name of 3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylate (CID 158004039) is 3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylate.
What is the SMILES notation for 3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylate?
The canonical SMILES for 3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylate is COC(=O)c1ccncc1Cc1c(C)cnn1C1CCCN(CCN)C1.Cc1cnn(C2CCCN(CCN)C2)c1Cc1cnccc1C(=O)O.
What is the InChIKey of 3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylate?
The InChIKey is FEBNIWAWHGADBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2.C18H25N5O2/c1-14-11-22-24(16-4-3-8-23(13-16)9-6-20)18(14)10-15-12-21-7-5-17(15)19(25)26-2;1-13-10-21-23(15-3-2-7-22(12-15)8-5-19)17(13)9-14-11-20-6-4-16(14)18(24)25/h5,7,11-12,16H,3-4,6,8-10,13,20H2,1-2H3;4,6,10-11,15H,2-3,5,7-9,12,19H2,1H3,(H,24,25).
What are the key properties of 3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylate?
3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylate has a molecular weight of 700.89 g/mol, XLogP of 3.03, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 158004039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).