(2R)-1-[1,3-benzodioxol-5-ylmethyl-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]propan-2-ol

C24H29N3O3 — CID 51496703

IUPAC(2R)-1-[1,3-benzodioxol-5-ylmethyl-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]propan-2-ol
SMILESCc1ccccc1-n1nc(C)c(CN(Cc2ccc3c(c2)OCO3)C[C@@H](C)O)c1C
InChIInChI=1S/C24H29N3O3/c1-16-7-5-6-8-22(16)27-19(4)21(18(3)25-27)14-26(12-17(2)28)13-20-9-10-23-24(11-20)30-15-29-23/h5-11,17,28H,12-15H2,1-4H3/t17-/m1/s1
InChIKeyXHABJUQWILDQGN-QGZVFWFLSA-N
MW407.51 g/mol
LogP3.91
Rot. Bonds7

About (2R)-1-[1,3-benzodioxol-5-ylmethyl-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]propan-2-ol

(2R)-1-[1,3-benzodioxol-5-ylmethyl-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]propan-2-ol (PubChem CID 51496703) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is (2R)-1-[1,3-benzodioxol-5-ylmethyl-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[1,3-benzodioxol-5-ylmethyl-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]propan-2-ol
PubChem CID51496703
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name(2R)-1-[1,3-benzodioxol-5-ylmethyl-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]propan-2-ol
SMILESCc1ccccc1-n1nc(C)c(CN(Cc2ccc3c(c2)OCO3)C[C@@H](C)O)c1C
InChIInChI=1S/C24H29N3O3/c1-16-7-5-6-8-22(16)27-19(4)21(18(3)25-27)14-26(12-17(2)28)13-20-9-10-23-24(11-20)30-15-29-23/h5-11,17,28H,12-15H2,1-4H3/t17-/m1/s1
InChIKeyXHABJUQWILDQGN-QGZVFWFLSA-N
XLogP3.91
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[1,3-benzodioxol-5-ylmethyl-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]propan-2-ol with MolForge

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Related Compounds

(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]propan-2-ol
CID 93164723
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-pyridin-4-ylmethanamine
CID 46961807
(2S)-1-[[4-(benzimidazol-1-yl)phenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol
CID 51493205
1-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol
CID 43818296
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propan-2-ol
CID 51496745
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylimidazol-1-yl)phenyl]methyl]amino]propan-2-ol
CID 51492800
1-[1,3-benzodioxol-5-ylmethyl-[(6-methoxynaphthalen-2-yl)methyl]amino]propan-2-ol
CID 46962137
(2R)-2-amino-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methylpropanamide
CID 119304754
2-(3,4-dichlorophenyl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methylacetamide
CID 60574619
1-[1,3-benzodioxol-5-ylmethyl-[(4-ethoxyphenyl)methyl]amino]propan-2-ol
CID 43818285
3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]propan-1-ol
CID 110903453
1-[1,3-benzodioxol-5-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007487

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[1,3-benzodioxol-5-ylmethyl-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]propan-2-ol?
The IUPAC name of (2R)-1-[1,3-benzodioxol-5-ylmethyl-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]propan-2-ol (CID 51496703) is (2R)-1-[1,3-benzodioxol-5-ylmethyl-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]propan-2-ol.
What is the SMILES notation for (2R)-1-[1,3-benzodioxol-5-ylmethyl-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]propan-2-ol?
The canonical SMILES for (2R)-1-[1,3-benzodioxol-5-ylmethyl-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]propan-2-ol is Cc1ccccc1-n1nc(C)c(CN(Cc2ccc3c(c2)OCO3)C[C@@H](C)O)c1C.
What is the InChIKey of (2R)-1-[1,3-benzodioxol-5-ylmethyl-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]propan-2-ol?
The InChIKey is XHABJUQWILDQGN-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-16-7-5-6-8-22(16)27-19(4)21(18(3)25-27)14-26(12-17(2)28)13-20-9-10-23-24(11-20)30-15-29-23/h5-11,17,28H,12-15H2,1-4H3/t17-/m1/s1.
What are the key properties of (2R)-1-[1,3-benzodioxol-5-ylmethyl-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]propan-2-ol?
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]propan-2-ol has a molecular weight of 407.51 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[1,3-benzodioxol-5-ylmethyl-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]propan-2-ol is sourced from PubChem (CID 51496703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).