1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]butan-2-ol

C15H21N3O — CID 111105745

IUPAC1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]butan-2-ol
SMILESCCC(O)CN(C)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H21N3O/c1-3-15(19)12-17(2)10-13-9-16-18(11-13)14-7-5-4-6-8-14/h4-9,11,15,19H,3,10,12H2,1-2H3
InChIKeyUMADCZGECHQGCK-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.08
Rot. Bonds6

About 1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]butan-2-ol

1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]butan-2-ol (PubChem CID 111105745) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]butan-2-ol.

Molecular Properties

Compound Name1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]butan-2-ol
PubChem CID111105745
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]butan-2-ol
SMILESCCC(O)CN(C)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H21N3O/c1-3-15(19)12-17(2)10-13-9-16-18(11-13)14-7-5-4-6-8-14/h4-9,11,15,19H,3,10,12H2,1-2H3
InChIKeyUMADCZGECHQGCK-UHFFFAOYSA-N
XLogP2.08
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 18166271
N-methyl-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 87014713
2-[ethyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-methylpropanoic acid
CID 62820285
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide
CID 122174227
1-(3-fluoro-4-methoxyphenyl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]methanamine
CID 18135903
1-methyl-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione
CID 31388003
1-phenyl-4-propylpyrazole
CID 12902534
N-methyl-2-[methyl-[(4-methylphenyl)methyl]amino]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 18166240
3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111414668
N-(2,6-dimethylphenyl)-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]acetamide
CID 17416541
N-(4-methylphenyl)-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]acetamide
CID 17416540
1-(4-methoxy-3-methylphenyl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]methanamine
CID 60589279

Frequently Asked Questions

What is the IUPAC name of 1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]butan-2-ol?
The IUPAC name of 1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]butan-2-ol (CID 111105745) is 1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]butan-2-ol.
What is the SMILES notation for 1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]butan-2-ol?
The canonical SMILES for 1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]butan-2-ol is CCC(O)CN(C)Cc1cnn(-c2ccccc2)c1.
What is the InChIKey of 1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]butan-2-ol?
The InChIKey is UMADCZGECHQGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-3-15(19)12-17(2)10-13-9-16-18(11-13)14-7-5-4-6-8-14/h4-9,11,15,19H,3,10,12H2,1-2H3.
What are the key properties of 1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]butan-2-ol?
1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]butan-2-ol has a molecular weight of 259.35 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]butan-2-ol is sourced from PubChem (CID 111105745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).