1-(3-bromophenyl)-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propan-1-one

C15H18BrN3O — CID 62613793

IUPAC1-(3-bromophenyl)-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propan-1-one
SMILESCN(CCC(=O)c1cccc(Br)c1)Cc1cnn(C)c1
InChIInChI=1S/C15H18BrN3O/c1-18(10-12-9-17-19(2)11-12)7-6-15(20)13-4-3-5-14(16)8-13/h3-5,8-9,11H,6-7,10H2,1-2H3
InChIKeyDDEVEZKFSZMKQV-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.89
Rot. Bonds6

About 1-(3-bromophenyl)-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propan-1-one

1-(3-bromophenyl)-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propan-1-one (PubChem CID 62613793) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propan-1-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propan-1-one
PubChem CID62613793
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name1-(3-bromophenyl)-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propan-1-one
SMILESCN(CCC(=O)c1cccc(Br)c1)Cc1cnn(C)c1
InChIInChI=1S/C15H18BrN3O/c1-18(10-12-9-17-19(2)11-12)7-6-15(20)13-4-3-5-14(16)8-13/h3-5,8-9,11H,6-7,10H2,1-2H3
InChIKeyDDEVEZKFSZMKQV-UHFFFAOYSA-N
XLogP2.89
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluorophenyl)-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propan-1-one
CID 62643371
3-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 19292435
1-(3-bromophenyl)-3-[2-(dimethylamino)ethyl-methylamino]propan-1-one
CID 63700510
1-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103007220
1-(6-bromonaphthalen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103023893
1-(3-bromophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]cyclopropane-1-carboxamide
CID 31853188
3-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide
CID 52869461
1-(3-bromophenyl)-3-[cyclobutylmethyl(methyl)amino]propan-1-one
CID 62862239
4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanoic acid
CID 61442435
5-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pentanoic acid
CID 61442340
3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propanehydrazide
CID 63583505
9-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]nonan-1-amine
CID 105343668

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propan-1-one?
The IUPAC name of 1-(3-bromophenyl)-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propan-1-one (CID 62613793) is 1-(3-bromophenyl)-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propan-1-one.
What is the SMILES notation for 1-(3-bromophenyl)-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propan-1-one?
The canonical SMILES for 1-(3-bromophenyl)-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propan-1-one is CN(CCC(=O)c1cccc(Br)c1)Cc1cnn(C)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propan-1-one?
The InChIKey is DDEVEZKFSZMKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-18(10-12-9-17-19(2)11-12)7-6-15(20)13-4-3-5-14(16)8-13/h3-5,8-9,11H,6-7,10H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propan-1-one?
1-(3-bromophenyl)-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propan-1-one has a molecular weight of 336.23 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propan-1-one is sourced from PubChem (CID 62613793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).