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

C23H29N3O2 — CID 53363341

IUPAC1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-phenoxypropan-2-ol
SMILESCc1nn(Cc2ccccc2)c(C)c1CN(C)CC(O)COc1ccccc1
InChIInChI=1S/C23H29N3O2/c1-18-23(19(2)26(24-18)14-20-10-6-4-7-11-20)16-25(3)15-21(27)17-28-22-12-8-5-9-13-22/h4-13,21,27H,14-17H2,1-3H3
InChIKeyWITPFRNFEGTONT-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.42
Rot. Bonds9

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

1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-phenoxypropan-2-ol (PubChem CID 53363341) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-phenoxypropan-2-ol
PubChem CID53363341
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-phenoxypropan-2-ol
SMILESCc1nn(Cc2ccccc2)c(C)c1CN(C)CC(O)COc1ccccc1
InChIInChI=1S/C23H29N3O2/c1-18-23(19(2)26(24-18)14-20-10-6-4-7-11-20)16-25(3)15-21(27)17-28-22-12-8-5-9-13-22/h4-13,21,27H,14-17H2,1-3H3
InChIKeyWITPFRNFEGTONT-UHFFFAOYSA-N
XLogP3.42
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-phenoxypropan-2-ol?
The IUPAC name of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-phenoxypropan-2-ol (CID 53363341) is 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-phenoxypropan-2-ol is Cc1nn(Cc2ccccc2)c(C)c1CN(C)CC(O)COc1ccccc1.
What is the InChIKey of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-phenoxypropan-2-ol?
The InChIKey is WITPFRNFEGTONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-18-23(19(2)26(24-18)14-20-10-6-4-7-11-20)16-25(3)15-21(27)17-28-22-12-8-5-9-13-22/h4-13,21,27H,14-17H2,1-3H3.
What are the key properties of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-phenoxypropan-2-ol?
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-phenoxypropan-2-ol has a molecular weight of 379.50 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 53363341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).