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

C25H30ClN3O2 — CID 51036774

IUPAC1-(4-chlorophenoxy)-3-[[1-[(2-ethenylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol
SMILESC=Cc1ccccc1Cn1nc(C)c(CN(C)CC(O)COc2ccc(Cl)cc2)c1C
InChIInChI=1S/C25H30ClN3O2/c1-5-20-8-6-7-9-21(20)14-29-19(3)25(18(2)27-29)16-28(4)15-23(30)17-31-24-12-10-22(26)11-13-24/h5-13,23,30H,1,14-17H2,2-4H3
InChIKeyZZQSFFVARQHGNE-UHFFFAOYSA-N
MW439.99 g/mol
LogP4.72
Rot. Bonds10

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

1-(4-chlorophenoxy)-3-[[1-[(2-ethenylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol (PubChem CID 51036774) has the molecular formula C25H30ClN3O2 and a molecular weight of 439.99 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-3-[[1-[(2-ethenylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-3-[[1-[(2-ethenylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol
PubChem CID51036774
Molecular FormulaC25H30ClN3O2
Molecular Weight439.99 g/mol
Exact Mass439.20
IUPAC Name1-(4-chlorophenoxy)-3-[[1-[(2-ethenylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol
SMILESC=Cc1ccccc1Cn1nc(C)c(CN(C)CC(O)COc2ccc(Cl)cc2)c1C
InChIInChI=1S/C25H30ClN3O2/c1-5-20-8-6-7-9-21(20)14-29-19(3)25(18(2)27-29)16-28(4)15-23(30)17-31-24-12-10-22(26)11-13-24/h5-13,23,30H,1,14-17H2,2-4H3
InChIKeyZZQSFFVARQHGNE-UHFFFAOYSA-N
XLogP4.72
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.99
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-3-[[1-[(2-ethenylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol?
The IUPAC name of 1-(4-chlorophenoxy)-3-[[1-[(2-ethenylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol (CID 51036774) is 1-(4-chlorophenoxy)-3-[[1-[(2-ethenylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol.
What is the SMILES notation for 1-(4-chlorophenoxy)-3-[[1-[(2-ethenylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol?
The canonical SMILES for 1-(4-chlorophenoxy)-3-[[1-[(2-ethenylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol is C=Cc1ccccc1Cn1nc(C)c(CN(C)CC(O)COc2ccc(Cl)cc2)c1C.
What is the InChIKey of 1-(4-chlorophenoxy)-3-[[1-[(2-ethenylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol?
The InChIKey is ZZQSFFVARQHGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O2/c1-5-20-8-6-7-9-21(20)14-29-19(3)25(18(2)27-29)16-28(4)15-23(30)17-31-24-12-10-22(26)11-13-24/h5-13,23,30H,1,14-17H2,2-4H3.
What are the key properties of 1-(4-chlorophenoxy)-3-[[1-[(2-ethenylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol?
1-(4-chlorophenoxy)-3-[[1-[(2-ethenylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol has a molecular weight of 439.99 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-3-[[1-[(2-ethenylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol is sourced from PubChem (CID 51036774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).