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

C24H30ClN3O3 — CID 51036776

IUPAC1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(2-methoxyphenoxy)propan-2-ol
SMILESCOc1ccccc1OCC(O)CN(C)Cc1c(C)nn(Cc2ccccc2Cl)c1C
InChIInChI=1S/C24H30ClN3O3/c1-17-21(18(2)28(26-17)13-19-9-5-6-10-22(19)25)15-27(3)14-20(29)16-31-24-12-8-7-11-23(24)30-4/h5-12,20,29H,13-16H2,1-4H3
InChIKeyJIVNADXFRMEDNH-UHFFFAOYSA-N
MW443.98 g/mol
LogP4.08
Rot. Bonds10

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

1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(2-methoxyphenoxy)propan-2-ol (PubChem CID 51036776) has the molecular formula C24H30ClN3O3 and a molecular weight of 443.98 g/mol. Its IUPAC name is 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(2-methoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(2-methoxyphenoxy)propan-2-ol
PubChem CID51036776
Molecular FormulaC24H30ClN3O3
Molecular Weight443.98 g/mol
Exact Mass443.20
IUPAC Name1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(2-methoxyphenoxy)propan-2-ol
SMILESCOc1ccccc1OCC(O)CN(C)Cc1c(C)nn(Cc2ccccc2Cl)c1C
InChIInChI=1S/C24H30ClN3O3/c1-17-21(18(2)28(26-17)13-19-9-5-6-10-22(19)25)15-27(3)14-20(29)16-31-24-12-8-7-11-23(24)30-4/h5-12,20,29H,13-16H2,1-4H3
InChIKeyJIVNADXFRMEDNH-UHFFFAOYSA-N
XLogP4.08
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(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
2-Chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-benzonitrile
CID 10267967
1-[[1-[(2-Ethenylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol
CID 51036773
1-(4-Chlorophenoxy)-3-[[1-[(2-ethenylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol
CID 51036774
1-[[3,5-Dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methyl-methylamino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 51036775
1-(4-Ethoxyphenoxy)-3-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol
CID 51036986

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(2-methoxyphenoxy)propan-2-ol?
The IUPAC name of 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(2-methoxyphenoxy)propan-2-ol (CID 51036776) is 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(2-methoxyphenoxy)propan-2-ol.
What is the SMILES notation for 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(2-methoxyphenoxy)propan-2-ol?
The canonical SMILES for 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(2-methoxyphenoxy)propan-2-ol is COc1ccccc1OCC(O)CN(C)Cc1c(C)nn(Cc2ccccc2Cl)c1C.
What is the InChIKey of 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(2-methoxyphenoxy)propan-2-ol?
The InChIKey is JIVNADXFRMEDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O3/c1-17-21(18(2)28(26-17)13-19-9-5-6-10-22(19)25)15-27(3)14-20(29)16-31-24-12-8-7-11-23(24)30-4/h5-12,20,29H,13-16H2,1-4H3.
What are the key properties of 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(2-methoxyphenoxy)propan-2-ol?
1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(2-methoxyphenoxy)propan-2-ol has a molecular weight of 443.98 g/mol, XLogP of 4.08, 10 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-(2-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 51036776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).