benzyl 4-[5-(3-hydroxypropyl)-3-methyl-1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C25H33N3O4 — CID 171506329

IUPACbenzyl 4-[5-(3-hydroxypropyl)-3-methyl-1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1nn(C2CCCCO2)c(CCCO)c1C1=CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C25H33N3O4/c1-19-24(22(10-7-16-29)28(26-19)23-11-5-6-17-31-23)21-12-14-27(15-13-21)25(30)32-18-20-8-3-2-4-9-20/h2-4,8-9,12,23,29H,5-7,10-11,13-18H2,1H3
InChIKeyCHLAUUOWCYHTOH-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.24
Rot. Bonds7

About benzyl 4-[5-(3-hydroxypropyl)-3-methyl-1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl 4-[5-(3-hydroxypropyl)-3-methyl-1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 171506329) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is benzyl 4-[5-(3-hydroxypropyl)-3-methyl-1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-(3-hydroxypropyl)-3-methyl-1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID171506329
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Namebenzyl 4-[5-(3-hydroxypropyl)-3-methyl-1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1nn(C2CCCCO2)c(CCCO)c1C1=CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C25H33N3O4/c1-19-24(22(10-7-16-29)28(26-19)23-11-5-6-17-31-23)21-12-14-27(15-13-21)25(30)32-18-20-8-3-2-4-9-20/h2-4,8-9,12,23,29H,5-7,10-11,13-18H2,1H3
InChIKeyCHLAUUOWCYHTOH-UHFFFAOYSA-N
XLogP4.24
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 4-[5-(3-hydroxypropyl)-3-methyl-1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate 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

benzyl 4-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-[(2R)-oxan-2-yl]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90463262
5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,7-tetrahydroazepine-1,2-dicarboxylic acid
CID 137481610
benzyl 4-(3-fluoro-5-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163734698
benzyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90182373
benzyl 4-[3-(1-bromoethyl)-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118131310
benzyl 4-(5-amino-3-methylpyrazol-1-yl)piperidine-1-carboxylate
CID 122631004
5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylic acid
CID 137481658
tert-butyl 8-[5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 163401141
ethyl 1-(oxan-2-yl)-5-phenylmethoxypyrazole-3-carboxylate
CID 156847124
benzyl 4-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59555173
benzyl 4-(oxolane-2-carbonyl)piperazine-1-carboxylate
CID 85064014
benzyl 4-(3-cyano-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11336620

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-(3-hydroxypropyl)-3-methyl-1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 4-[5-(3-hydroxypropyl)-3-methyl-1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 171506329) is benzyl 4-[5-(3-hydroxypropyl)-3-methyl-1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-(3-hydroxypropyl)-3-methyl-1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-(3-hydroxypropyl)-3-methyl-1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1nn(C2CCCCO2)c(CCCO)c1C1=CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[5-(3-hydroxypropyl)-3-methyl-1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is CHLAUUOWCYHTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-19-24(22(10-7-16-29)28(26-19)23-11-5-6-17-31-23)21-12-14-27(15-13-21)25(30)32-18-20-8-3-2-4-9-20/h2-4,8-9,12,23,29H,5-7,10-11,13-18H2,1H3.
What are the key properties of benzyl 4-[5-(3-hydroxypropyl)-3-methyl-1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 4-[5-(3-hydroxypropyl)-3-methyl-1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 439.56 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-(3-hydroxypropyl)-3-methyl-1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 171506329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).