1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-prop-2-enoxyphenoxy)propan-2-ol

C26H32ClN3O3 — CID 51036988

IUPAC1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-prop-2-enoxyphenoxy)propan-2-ol
SMILESC=CCOc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc1
InChIInChI=1S/C26H32ClN3O3/c1-5-14-32-23-10-12-24(13-11-23)33-18-22(31)16-29(4)17-25-19(2)28-30(20(25)3)15-21-8-6-7-9-26(21)27/h5-13,22,31H,1,14-18H2,2-4H3
InChIKeyCXHYIMIOOYUOLX-UHFFFAOYSA-N
MW470.01 g/mol
LogP4.64
Rot. Bonds12

About 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-prop-2-enoxyphenoxy)propan-2-ol

1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-prop-2-enoxyphenoxy)propan-2-ol (PubChem CID 51036988) has the molecular formula C26H32ClN3O3 and a molecular weight of 470.01 g/mol. Its IUPAC name is 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-prop-2-enoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-prop-2-enoxyphenoxy)propan-2-ol
PubChem CID51036988
Molecular FormulaC26H32ClN3O3
Molecular Weight470.01 g/mol
Exact Mass469.21
IUPAC Name1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-prop-2-enoxyphenoxy)propan-2-ol
SMILESC=CCOc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc1
InChIInChI=1S/C26H32ClN3O3/c1-5-14-32-23-10-12-24(13-11-23)33-18-22(31)16-29(4)17-25-19(2)28-30(20(25)3)15-21-8-6-7-9-26(21)27/h5-13,22,31H,1,14-18H2,2-4H3
InChIKeyCXHYIMIOOYUOLX-UHFFFAOYSA-N
XLogP4.64
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.01
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Chlorophenoxy)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol
CID 46927888
[1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol
CID 16192405
1-(4-Chlorophenoxy)-3-(3,5-dimethylpyrazol-1-yl)propan-2-ol
CID 2876017
1-(3,5-dimethyl-1H-pyrazol-1-yl)-3-(2-methylphenoxy)propan-2-ol
CID 3133155
1-(3,5-dimethyl-1H-pyrazol-1-yl)-3-(p-tolyloxy)propan-2-ol
CID 3144351
1-[[1-[(2-Chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol
CID 4840815
1-(((1-Benzyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl)(methyl)amino)-3-phenoxypropan-2-ol
CID 53363341
4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 45165675
1-Butyl-4-[6-(2-chloro-4-methoxy-phenoxy)hexyl]-3,5-dimethyl-pyrazole
CID 6482605
1H-pyrazole-1-ethanol, 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-
CID 6482610
1H-pyrazole-1-ethanamine, 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-N,N-dimethyl-
CID 6482616
2-Chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-benzonitrile
CID 10267967

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-prop-2-enoxyphenoxy)propan-2-ol?
The IUPAC name of 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-prop-2-enoxyphenoxy)propan-2-ol (CID 51036988) is 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-prop-2-enoxyphenoxy)propan-2-ol.
What is the SMILES notation for 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-prop-2-enoxyphenoxy)propan-2-ol?
The canonical SMILES for 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-prop-2-enoxyphenoxy)propan-2-ol is C=CCOc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc1.
What is the InChIKey of 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-prop-2-enoxyphenoxy)propan-2-ol?
The InChIKey is CXHYIMIOOYUOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O3/c1-5-14-32-23-10-12-24(13-11-23)33-18-22(31)16-29(4)17-25-19(2)28-30(20(25)3)15-21-8-6-7-9-26(21)27/h5-13,22,31H,1,14-18H2,2-4H3.
What are the key properties of 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-prop-2-enoxyphenoxy)propan-2-ol?
1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-prop-2-enoxyphenoxy)propan-2-ol has a molecular weight of 470.01 g/mol, XLogP of 4.64, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-prop-2-enoxyphenoxy)propan-2-ol is sourced from PubChem (CID 51036988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).