4-(aminomethyl)-2-(3-chlorophenyl)-5-methyl-4H-pyrazol-3-one

C11H12ClN3O — CID 79219342

IUPAC4-(aminomethyl)-2-(3-chlorophenyl)-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2cccc(Cl)c2)C(=O)C1CN
InChIInChI=1S/C11H12ClN3O/c1-7-10(6-13)11(16)15(14-7)9-4-2-3-8(12)5-9/h2-5,10H,6,13H2,1H3
InChIKeyPLMGBZHFMNVKEN-UHFFFAOYSA-N
MW237.69 g/mol
LogP1.64
Rot. Bonds2

About 4-(aminomethyl)-2-(3-chlorophenyl)-5-methyl-4H-pyrazol-3-one

4-(aminomethyl)-2-(3-chlorophenyl)-5-methyl-4H-pyrazol-3-one (PubChem CID 79219342) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 4-(aminomethyl)-2-(3-chlorophenyl)-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-(aminomethyl)-2-(3-chlorophenyl)-5-methyl-4H-pyrazol-3-one
PubChem CID79219342
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name4-(aminomethyl)-2-(3-chlorophenyl)-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2cccc(Cl)c2)C(=O)C1CN
InChIInChI=1S/C11H12ClN3O/c1-7-10(6-13)11(16)15(14-7)9-4-2-3-8(12)5-9/h2-5,10H,6,13H2,1H3
InChIKeyPLMGBZHFMNVKEN-UHFFFAOYSA-N
XLogP1.64
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(aminomethyl)-2-(4-chloro-3-fluorophenyl)-5-methyl-4H-pyrazol-3-one
CID 79218459
methyl 2-[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
CID 61381079
(4S)-2-(4-chlorophenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one
CID 1202306
2-(3-chloro-4-methylphenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one
CID 60646276
ethyl 3-[3-methyl-1-(3-methylphenyl)-5-oxo-4H-pyrazol-4-yl]propanoate
CID 61381066
4-(aminomethyl)-2-(2-methoxyphenyl)-5-methyl-4H-pyrazol-3-one
CID 79219836
2-(3-aminophenyl)-4,5-dimethyl-4H-pyrazol-3-one
CID 60996104
(4S)-2-(3,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)-4H-pyrazol-3-one
CID 40600379
methyl 2-[1-(3-bromophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
CID 61381037
5-methyl-2-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one
CID 164681322
5-methyl-4-[(2-methylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one
CID 164616424
4-(aminomethyl)-2-[(3-bromophenyl)methyl]-5-methyl-4H-pyrazol-3-one
CID 79218895

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-(3-chlorophenyl)-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 4-(aminomethyl)-2-(3-chlorophenyl)-5-methyl-4H-pyrazol-3-one (CID 79219342) is 4-(aminomethyl)-2-(3-chlorophenyl)-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 4-(aminomethyl)-2-(3-chlorophenyl)-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 4-(aminomethyl)-2-(3-chlorophenyl)-5-methyl-4H-pyrazol-3-one is CC1=NN(c2cccc(Cl)c2)C(=O)C1CN.
What is the InChIKey of 4-(aminomethyl)-2-(3-chlorophenyl)-5-methyl-4H-pyrazol-3-one?
The InChIKey is PLMGBZHFMNVKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O/c1-7-10(6-13)11(16)15(14-7)9-4-2-3-8(12)5-9/h2-5,10H,6,13H2,1H3.
What are the key properties of 4-(aminomethyl)-2-(3-chlorophenyl)-5-methyl-4H-pyrazol-3-one?
4-(aminomethyl)-2-(3-chlorophenyl)-5-methyl-4H-pyrazol-3-one has a molecular weight of 237.69 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-(3-chlorophenyl)-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 79219342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).