5-[4-(aminomethyl)phenyl]-1-methylpyrazole-4-carbaldehyde

C12H13N3O — CID 174489258

IUPAC5-[4-(aminomethyl)phenyl]-1-methylpyrazole-4-carbaldehyde
SMILESCn1ncc(C=O)c1-c1ccc(CN)cc1
InChIInChI=1S/C12H13N3O/c1-15-12(11(8-16)7-14-15)10-4-2-9(6-13)3-5-10/h2-5,7-8H,6,13H2,1H3
InChIKeyBIRIVAQYESKCQQ-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.36
Rot. Bonds3

About 5-[4-(aminomethyl)phenyl]-1-methylpyrazole-4-carbaldehyde

5-[4-(aminomethyl)phenyl]-1-methylpyrazole-4-carbaldehyde (PubChem CID 174489258) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 5-[4-(aminomethyl)phenyl]-1-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[4-(aminomethyl)phenyl]-1-methylpyrazole-4-carbaldehyde
PubChem CID174489258
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name5-[4-(aminomethyl)phenyl]-1-methylpyrazole-4-carbaldehyde
SMILESCn1ncc(C=O)c1-c1ccc(CN)cc1
InChIInChI=1S/C12H13N3O/c1-15-12(11(8-16)7-14-15)10-4-2-9(6-13)3-5-10/h2-5,7-8H,6,13H2,1H3
InChIKeyBIRIVAQYESKCQQ-UHFFFAOYSA-N
XLogP1.36
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 5-[4-(aminomethyl)phenyl]-1-methylpyrazole-4-carbaldehyde 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

5-(3-chlorophenyl)-1-methylpyrazole-4-carbaldehyde
CID 83822497
5-(3-methoxyphenyl)-1-methylpyrazole-4-carbaldehyde
CID 83821629
[4-(1,5-dimethylpyrazol-4-yl)phenyl]methanamine
CID 66097207
1-[(4-methylphenyl)methyl]-5-phenylpyrazole-4-carbaldehyde
CID 61368147
[4-(2-methyltriazol-4-yl)phenyl]methanamine
CID 130602543
2-[4-(4-amino-1-methylpyrazol-5-yl)phenyl]acetic acid
CID 165477117
[4-(5-bromo-3-methyltriazol-4-yl)phenyl]methanamine
CID 106463197
methyl 4-[4-(aminomethyl)phenyl]-1-methylpyrazole-5-carboxylate
CID 164928869
5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde
CID 83822737
5-ethenyl-1-methylpyrazole-4-carbaldehyde
CID 121457966
3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid
CID 69206018
1-methyl-5-(2-phenylethyl)pyrazole-4-carbaldehyde
CID 112709323

Frequently Asked Questions

What is the IUPAC name of 5-[4-(aminomethyl)phenyl]-1-methylpyrazole-4-carbaldehyde?
The IUPAC name of 5-[4-(aminomethyl)phenyl]-1-methylpyrazole-4-carbaldehyde (CID 174489258) is 5-[4-(aminomethyl)phenyl]-1-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-[4-(aminomethyl)phenyl]-1-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-[4-(aminomethyl)phenyl]-1-methylpyrazole-4-carbaldehyde is Cn1ncc(C=O)c1-c1ccc(CN)cc1.
What is the InChIKey of 5-[4-(aminomethyl)phenyl]-1-methylpyrazole-4-carbaldehyde?
The InChIKey is BIRIVAQYESKCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-15-12(11(8-16)7-14-15)10-4-2-9(6-13)3-5-10/h2-5,7-8H,6,13H2,1H3.
What are the key properties of 5-[4-(aminomethyl)phenyl]-1-methylpyrazole-4-carbaldehyde?
5-[4-(aminomethyl)phenyl]-1-methylpyrazole-4-carbaldehyde has a molecular weight of 215.26 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(aminomethyl)phenyl]-1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 174489258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).