4-(aminomethyl)-2-[(3-bromophenyl)methyl]-5-methyl-4H-pyrazol-3-one

C12H14BrN3O — CID 79218895

IUPAC4-(aminomethyl)-2-[(3-bromophenyl)methyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(Cc2cccc(Br)c2)C(=O)C1CN
InChIInChI=1S/C12H14BrN3O/c1-8-11(6-14)12(17)16(15-8)7-9-3-2-4-10(13)5-9/h2-5,11H,6-7,14H2,1H3
InChIKeyBVTNSNMALAVTAG-UHFFFAOYSA-N
MW296.17 g/mol
LogP1.74
Rot. Bonds3

About 4-(aminomethyl)-2-[(3-bromophenyl)methyl]-5-methyl-4H-pyrazol-3-one

4-(aminomethyl)-2-[(3-bromophenyl)methyl]-5-methyl-4H-pyrazol-3-one (PubChem CID 79218895) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 4-(aminomethyl)-2-[(3-bromophenyl)methyl]-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-(aminomethyl)-2-[(3-bromophenyl)methyl]-5-methyl-4H-pyrazol-3-one
PubChem CID79218895
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name4-(aminomethyl)-2-[(3-bromophenyl)methyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(Cc2cccc(Br)c2)C(=O)C1CN
InChIInChI=1S/C12H14BrN3O/c1-8-11(6-14)12(17)16(15-8)7-9-3-2-4-10(13)5-9/h2-5,11H,6-7,14H2,1H3
InChIKeyBVTNSNMALAVTAG-UHFFFAOYSA-N
XLogP1.74
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(aminomethyl)-2-[(3-bromophenyl)methyl]-5-methyl-4H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(aminomethyl)-5-methyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one
CID 79219820
4-(3-aminopropyl)-5-methyl-2-[(3-methylphenyl)methyl]-4H-pyrazol-3-one
CID 63971852
2-[3-methyl-1-[(3-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]acetic acid
CID 63275244
2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-3aH-indazol-3-one
CID 63276255
1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 59017825
4-(2-aminoethyl)-2-[(3-fluorophenyl)methyl]-5-propyl-4H-pyrazol-3-one
CID 63972429
N-[1-[(3-fluorophenyl)methyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetamide
CID 138056768
1-[(3-bromophenyl)methyl]pyrrole-2,5-dione
CID 60976377
[2-[(3-bromophenyl)methyl]-4-methylcyclohexyl]methanamine
CID 81009868
[1-[(3-bromophenyl)methyl]piperidin-2-yl]methanamine
CID 43187044
4-amino-2-[(3-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 103995330
1-[(3-bromophenyl)methyl]-5-methylpyrazol-3-amine
CID 63276741

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-[(3-bromophenyl)methyl]-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 4-(aminomethyl)-2-[(3-bromophenyl)methyl]-5-methyl-4H-pyrazol-3-one (CID 79218895) is 4-(aminomethyl)-2-[(3-bromophenyl)methyl]-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 4-(aminomethyl)-2-[(3-bromophenyl)methyl]-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 4-(aminomethyl)-2-[(3-bromophenyl)methyl]-5-methyl-4H-pyrazol-3-one is CC1=NN(Cc2cccc(Br)c2)C(=O)C1CN.
What is the InChIKey of 4-(aminomethyl)-2-[(3-bromophenyl)methyl]-5-methyl-4H-pyrazol-3-one?
The InChIKey is BVTNSNMALAVTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-8-11(6-14)12(17)16(15-8)7-9-3-2-4-10(13)5-9/h2-5,11H,6-7,14H2,1H3.
What are the key properties of 4-(aminomethyl)-2-[(3-bromophenyl)methyl]-5-methyl-4H-pyrazol-3-one?
4-(aminomethyl)-2-[(3-bromophenyl)methyl]-5-methyl-4H-pyrazol-3-one has a molecular weight of 296.17 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-[(3-bromophenyl)methyl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 79218895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).