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

C23H28ClN3O2 — CID 53363342

IUPAC1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-phenoxypropan-2-ol
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1CN(C)CC(O)COc1ccccc1
InChIInChI=1S/C23H28ClN3O2/c1-17-22(18(2)27(25-17)13-19-9-7-8-12-23(19)24)15-26(3)14-20(28)16-29-21-10-5-4-6-11-21/h4-12,20,28H,13-16H2,1-3H3
InChIKeyLPMOTVJHIAHCNT-UHFFFAOYSA-N
MW413.95 g/mol
LogP4.07
Rot. Bonds9

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

1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-phenoxypropan-2-ol (PubChem CID 53363342) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-phenoxypropan-2-ol
PubChem CID53363342
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-phenoxypropan-2-ol
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1CN(C)CC(O)COc1ccccc1
InChIInChI=1S/C23H28ClN3O2/c1-17-22(18(2)27(25-17)13-19-9-7-8-12-23(19)24)15-26(3)14-20(28)16-29-21-10-5-4-6-11-21/h4-12,20,28H,13-16H2,1-3H3
InChIKeyLPMOTVJHIAHCNT-UHFFFAOYSA-N
XLogP4.07
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-phenoxypropan-2-ol?
The IUPAC name of 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-phenoxypropan-2-ol (CID 53363342) is 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-phenoxypropan-2-ol is Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)CC(O)COc1ccccc1.
What is the InChIKey of 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-phenoxypropan-2-ol?
The InChIKey is LPMOTVJHIAHCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c1-17-22(18(2)27(25-17)13-19-9-7-8-12-23(19)24)15-26(3)14-20(28)16-29-21-10-5-4-6-11-21/h4-12,20,28H,13-16H2,1-3H3.
What are the key properties of 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-phenoxypropan-2-ol?
1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-phenoxypropan-2-ol has a molecular weight of 413.95 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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-phenoxypropan-2-ol is sourced from PubChem (CID 53363342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).