1-[1-methyl-3-[[(4-methylphenyl)methylamino]methyl]pyrazol-5-yl]ethanone;molecular hydrogen

C15H21N3O — CID 156713957

IUPAC1-[1-methyl-3-[[(4-methylphenyl)methylamino]methyl]pyrazol-5-yl]ethanone;molecular hydrogen
SMILESCC(=O)c1cc(CNCc2ccc(C)cc2)nn1C.[H][H]
InChIInChI=1S/C15H19N3O.H2/c1-11-4-6-13(7-5-11)9-16-10-14-8-15(12(2)19)18(3)17-14;/h4-8,16H,9-10H2,1-3H3;1H
InChIKeyKCOAWGIARCOGGU-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.47
Rot. Bonds5

About 1-[1-methyl-3-[[(4-methylphenyl)methylamino]methyl]pyrazol-5-yl]ethanone;molecular hydrogen

1-[1-methyl-3-[[(4-methylphenyl)methylamino]methyl]pyrazol-5-yl]ethanone;molecular hydrogen (PubChem CID 156713957) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[1-methyl-3-[[(4-methylphenyl)methylamino]methyl]pyrazol-5-yl]ethanone;molecular hydrogen.

Molecular Properties

Compound Name1-[1-methyl-3-[[(4-methylphenyl)methylamino]methyl]pyrazol-5-yl]ethanone;molecular hydrogen
PubChem CID156713957
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-[1-methyl-3-[[(4-methylphenyl)methylamino]methyl]pyrazol-5-yl]ethanone;molecular hydrogen
SMILESCC(=O)c1cc(CNCc2ccc(C)cc2)nn1C.[H][H]
InChIInChI=1S/C15H19N3O.H2/c1-11-4-6-13(7-5-11)9-16-10-14-8-15(12(2)19)18(3)17-14;/h4-8,16H,9-10H2,1-3H3;1H
InChIKeyKCOAWGIARCOGGU-UHFFFAOYSA-N
XLogP2.47
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methyl-3-propylpyrazol-5-yl)ethanone
CID 58815494
1-(4-methylphenyl)-N-[[4-(4-methylphenyl)phenyl]methyl]methanamine
CID 171059943
3-[4-[[(4-methylphenyl)methylamino]methyl]triazol-1-yl]propan-1-ol
CID 66269103
4-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]benzoic acid
CID 66121497
1-(4-methylphenyl)-N-[(2-methylpyrazol-3-yl)methyl]methanamine
CID 19618976
N-[(4-methylphenyl)methyl]ethanamine
CID 4716476
1-[2-[(4-methylphenyl)methylamino]ethylamino]propan-2-one
CID 21339507
3-ethyl-N-[3-(ethylaminomethyl)phenyl]-1-methylpyrazole-5-carboxamide
CID 66121147
N-[(4-carbamothioylphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66121907
N-[[2,5-dimethyl-4-[[(4-methylphenyl)methylamino]methyl]phenyl]methyl]-1-(4-methylphenyl)methanamine
CID 54443276
1-(4-methylphenyl)-2-[(4-methylphenyl)methylamino]ethanone
CID 82101223
2-[(4-methylphenyl)methylamino]-N-(pyridin-4-ylmethyl)acetamide
CID 108997033

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-3-[[(4-methylphenyl)methylamino]methyl]pyrazol-5-yl]ethanone;molecular hydrogen?
The IUPAC name of 1-[1-methyl-3-[[(4-methylphenyl)methylamino]methyl]pyrazol-5-yl]ethanone;molecular hydrogen (CID 156713957) is 1-[1-methyl-3-[[(4-methylphenyl)methylamino]methyl]pyrazol-5-yl]ethanone;molecular hydrogen.
What is the SMILES notation for 1-[1-methyl-3-[[(4-methylphenyl)methylamino]methyl]pyrazol-5-yl]ethanone;molecular hydrogen?
The canonical SMILES for 1-[1-methyl-3-[[(4-methylphenyl)methylamino]methyl]pyrazol-5-yl]ethanone;molecular hydrogen is CC(=O)c1cc(CNCc2ccc(C)cc2)nn1C.[H][H].
What is the InChIKey of 1-[1-methyl-3-[[(4-methylphenyl)methylamino]methyl]pyrazol-5-yl]ethanone;molecular hydrogen?
The InChIKey is KCOAWGIARCOGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O.H2/c1-11-4-6-13(7-5-11)9-16-10-14-8-15(12(2)19)18(3)17-14;/h4-8,16H,9-10H2,1-3H3;1H.
What are the key properties of 1-[1-methyl-3-[[(4-methylphenyl)methylamino]methyl]pyrazol-5-yl]ethanone;molecular hydrogen?
1-[1-methyl-3-[[(4-methylphenyl)methylamino]methyl]pyrazol-5-yl]ethanone;molecular hydrogen has a molecular weight of 259.35 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-3-[[(4-methylphenyl)methylamino]methyl]pyrazol-5-yl]ethanone;molecular hydrogen is sourced from PubChem (CID 156713957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).