4-amino-1-(aminomethyl)-5-methyl-2-phenylpyrazol-3-one

C11H14N4O — CID 19908753

IUPAC4-amino-1-(aminomethyl)-5-methyl-2-phenylpyrazol-3-one
SMILESCc1c(N)c(=O)n(-c2ccccc2)n1CN
InChIInChI=1S/C11H14N4O/c1-8-10(13)11(16)15(14(8)7-12)9-5-3-2-4-6-9/h2-6H,7,12-13H2,1H3
InChIKeyUUBSJCZYBAFKJQ-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.45
Rot. Bonds2

About 4-amino-1-(aminomethyl)-5-methyl-2-phenylpyrazol-3-one

4-amino-1-(aminomethyl)-5-methyl-2-phenylpyrazol-3-one (PubChem CID 19908753) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is 4-amino-1-(aminomethyl)-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-1-(aminomethyl)-5-methyl-2-phenylpyrazol-3-one
PubChem CID19908753
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name4-amino-1-(aminomethyl)-5-methyl-2-phenylpyrazol-3-one
SMILESCc1c(N)c(=O)n(-c2ccccc2)n1CN
InChIInChI=1S/C11H14N4O/c1-8-10(13)11(16)15(14(8)7-12)9-5-3-2-4-6-9/h2-6H,7,12-13H2,1H3
InChIKeyUUBSJCZYBAFKJQ-UHFFFAOYSA-N
XLogP0.45
TPSA78.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-1-(2-hydroxyethyl)-5-methyl-2-phenylpyrazol-3-one
CID 118332419
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CID 61271547
4-amino-1-[2-(2-hydroxyphenyl)ethenyl]-5-methyl-2-phenylpyrazol-3-one
CID 123644152
4-amino-1-methyl-2-phenyl-5-propylpyrazol-3-one
CID 43163639
4-amino-5-(4-hydroxybutyl)-1-methyl-2-phenylpyrazol-3-one
CID 118332555
4-amino-2-(2,3-dimethylphenyl)-1-ethyl-5-methylpyrazol-3-one
CID 116819050
4-amino-5-methyl-1-propyl-2-(3,4,5-trifluorophenyl)pyrazol-3-one
CID 79194183
4-amino-5-(2-hydroxypropyl)-1-methyl-2-phenylpyrazol-3-one
CID 118337592
4-amino-2-[(2-chlorophenyl)methyl]-1-ethyl-5-methylpyrazol-3-one
CID 63276803
4-amino-1,5-dimethyl-2-phenylpyrazol-3-one;N-ethyl-N-methylaniline;propane-1-sulfonic acid
CID 87489474
4-tert-butyl-1-(2-hydroxypropyl)-5-methyl-2-phenylpyrazol-3-one
CID 59383935
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CID 61270792

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(aminomethyl)-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-amino-1-(aminomethyl)-5-methyl-2-phenylpyrazol-3-one (CID 19908753) is 4-amino-1-(aminomethyl)-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-amino-1-(aminomethyl)-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-amino-1-(aminomethyl)-5-methyl-2-phenylpyrazol-3-one is Cc1c(N)c(=O)n(-c2ccccc2)n1CN.
What is the InChIKey of 4-amino-1-(aminomethyl)-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is UUBSJCZYBAFKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c1-8-10(13)11(16)15(14(8)7-12)9-5-3-2-4-6-9/h2-6H,7,12-13H2,1H3.
What are the key properties of 4-amino-1-(aminomethyl)-5-methyl-2-phenylpyrazol-3-one?
4-amino-1-(aminomethyl)-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 218.26 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(aminomethyl)-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 19908753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).