1-[5-chloro-2-hydroxy-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenyl]ethanone

C15H18ClN3O2 — CID 62035053

IUPAC1-[5-chloro-2-hydroxy-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenyl]ethanone
SMILESCC(=O)c1cc(Cl)cc(CN(C)Cc2cnn(C)c2)c1O
InChIInChI=1S/C15H18ClN3O2/c1-10(20)14-5-13(16)4-12(15(14)21)9-18(2)7-11-6-17-19(3)8-11/h4-6,8,21H,7,9H2,1-3H3
InChIKeyJSOBIRAOYQHQRM-UHFFFAOYSA-N
MW307.78 g/mol
LogP2.61
Rot. Bonds5

About 1-[5-chloro-2-hydroxy-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenyl]ethanone

1-[5-chloro-2-hydroxy-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenyl]ethanone (PubChem CID 62035053) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 1-[5-chloro-2-hydroxy-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-2-hydroxy-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenyl]ethanone
PubChem CID62035053
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name1-[5-chloro-2-hydroxy-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenyl]ethanone
SMILESCC(=O)c1cc(Cl)cc(CN(C)Cc2cnn(C)c2)c1O
InChIInChI=1S/C15H18ClN3O2/c1-10(20)14-5-13(16)4-12(15(14)21)9-18(2)7-11-6-17-19(3)8-11/h4-6,8,21H,7,9H2,1-3H3
InChIKeyJSOBIRAOYQHQRM-UHFFFAOYSA-N
XLogP2.61
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[5-chloro-2-hydroxy-3-[[methyl(pentyl)amino]methyl]phenyl]ethanone
CID 43793038
1-[5-chloro-3-[[cyclobutylmethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone
CID 55126287
3,5-dichloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 31843005
1-[5-chloro-2-hydroxy-3-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]ethanone
CID 79488695
N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 22196071
4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanoic acid
CID 61442435
N-(3-chlorophenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide
CID 22196114
3-bromo-4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzohydrazide
CID 102774650
1-[5-chloro-3-[[cyclopropyl(2-hydroxyethyl)amino]methyl]-2-hydroxyphenyl]ethanone
CID 62031098
1-[5-chloro-3-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-2-hydroxyphenyl]ethanone
CID 106670333
3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propanehydrazide
CID 63583505
5-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pentanoic acid
CID 61442340

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-hydroxy-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenyl]ethanone?
The IUPAC name of 1-[5-chloro-2-hydroxy-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenyl]ethanone (CID 62035053) is 1-[5-chloro-2-hydroxy-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-2-hydroxy-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenyl]ethanone?
The canonical SMILES for 1-[5-chloro-2-hydroxy-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenyl]ethanone is CC(=O)c1cc(Cl)cc(CN(C)Cc2cnn(C)c2)c1O.
What is the InChIKey of 1-[5-chloro-2-hydroxy-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenyl]ethanone?
The InChIKey is JSOBIRAOYQHQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-10(20)14-5-13(16)4-12(15(14)21)9-18(2)7-11-6-17-19(3)8-11/h4-6,8,21H,7,9H2,1-3H3.
What are the key properties of 1-[5-chloro-2-hydroxy-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenyl]ethanone?
1-[5-chloro-2-hydroxy-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenyl]ethanone has a molecular weight of 307.78 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-hydroxy-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenyl]ethanone is sourced from PubChem (CID 62035053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).