1-[2-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-5-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol

C22H34N4O3 — CID 45182134

IUPAC1-[2-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-5-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESCOc1ccc(CNCCn2nc(C)cc2C)c(OCC(O)CN2CCCC2)c1
InChIInChI=1S/C22H34N4O3/c1-17-12-18(2)26(24-17)11-8-23-14-19-6-7-21(28-3)13-22(19)29-16-20(27)15-25-9-4-5-10-25/h6-7,12-13,20,23,27H,4-5,8-11,14-16H2,1-3H3
InChIKeyLLMIOAYZCYTHMB-UHFFFAOYSA-N
MW402.54 g/mol
LogP2.13
Rot. Bonds11

About 1-[2-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-5-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol

1-[2-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-5-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol (PubChem CID 45182134) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-[2-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-5-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[2-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-5-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
PubChem CID45182134
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name1-[2-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-5-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESCOc1ccc(CNCCn2nc(C)cc2C)c(OCC(O)CN2CCCC2)c1
InChIInChI=1S/C22H34N4O3/c1-17-12-18(2)26(24-17)11-8-23-14-19-6-7-21(28-3)13-22(19)29-16-20(27)15-25-9-4-5-10-25/h6-7,12-13,20,23,27H,4-5,8-11,14-16H2,1-3H3
InChIKeyLLMIOAYZCYTHMB-UHFFFAOYSA-N
XLogP2.13
TPSA71.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-5-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol 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

1-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45200245
(2S)-1-(azocan-1-yl)-3-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 25292162
1-(azocan-1-yl)-3-[5-methoxy-2-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol
CID 45200306
(2S)-1-[2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 25485763
1-(azocan-1-yl)-3-[2-[[(1,5-dimethylpyrazol-3-yl)methylamino]methyl]-5-methoxyphenoxy]propan-2-ol
CID 45202487
(2R)-1-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 29149857
(2R)-1-(azocan-1-yl)-3-[5-methoxy-2-[(prop-2-enylamino)methyl]phenoxy]propan-2-ol
CID 42453450
1-[5-methoxy-2-[(2-phenoxyethylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 45234542
methyl 1-[3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45212235
1-(azocan-1-yl)-3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45248101
ethyl 4-[[2-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-4-methoxyphenyl]methylamino]piperidine-1-carboxylate
CID 45213843
1-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 72857305

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-5-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The IUPAC name of 1-[2-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-5-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol (CID 45182134) is 1-[2-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-5-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[2-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-5-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The canonical SMILES for 1-[2-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-5-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol is COc1ccc(CNCCn2nc(C)cc2C)c(OCC(O)CN2CCCC2)c1.
What is the InChIKey of 1-[2-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-5-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The InChIKey is LLMIOAYZCYTHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-17-12-18(2)26(24-17)11-8-23-14-19-6-7-21(28-3)13-22(19)29-16-20(27)15-25-9-4-5-10-25/h6-7,12-13,20,23,27H,4-5,8-11,14-16H2,1-3H3.
What are the key properties of 1-[2-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-5-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
1-[2-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-5-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol has a molecular weight of 402.54 g/mol, XLogP of 2.13, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-5-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol is sourced from PubChem (CID 45182134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).