N-[(3-aminophenyl)methyl]-1-methylpyrazole-3-carboxamide

C12H14N4O — CID 103116186

IUPACN-[(3-aminophenyl)methyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NCc2cccc(N)c2)n1
InChIInChI=1S/C12H14N4O/c1-16-6-5-11(15-16)12(17)14-8-9-3-2-4-10(13)7-9/h2-7H,8,13H2,1H3,(H,14,17)
InChIKeyUAGKDMYUERBLML-UHFFFAOYSA-N
MW230.27 g/mol
LogP0.93
Rot. Bonds3

About N-[(3-aminophenyl)methyl]-1-methylpyrazole-3-carboxamide

N-[(3-aminophenyl)methyl]-1-methylpyrazole-3-carboxamide (PubChem CID 103116186) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-1-methylpyrazole-3-carboxamide
PubChem CID103116186
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC NameN-[(3-aminophenyl)methyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NCc2cccc(N)c2)n1
InChIInChI=1S/C12H14N4O/c1-16-6-5-11(15-16)12(17)14-8-9-3-2-4-10(13)7-9/h2-7H,8,13H2,1H3,(H,14,17)
InChIKeyUAGKDMYUERBLML-UHFFFAOYSA-N
XLogP0.93
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-aminophenyl)methyl]-1-methyltriazole-4-carboxamide
CID 110482133
N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylpyrazole-3-carboxamide
CID 103121255
N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide
CID 40560911
N-[(3-aminophenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66121298
N-[(3-aminophenyl)methyl]-5-fluoropyridine-2-carboxamide
CID 113435776
3-[(3-aminophenyl)methyl]-1,1-dimethylurea
CID 79153723
N-(2-amino-2-sulfanylideneethyl)-1-methylpyrazole-3-carboxamide
CID 103117884
N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylpyrazole-3-carboxamide
CID 103121252
N-[(3-aminophenyl)methyl]-3,5-dichlorobenzamide
CID 62499613
N-[(3-aminophenyl)methyl]-4-fluorobenzamide
CID 55083550
N-[(3-aminophenyl)methyl]-2,4-difluorobenzamide
CID 62499463
N-(1H-imidazol-5-ylmethyl)-1-methylpyrazole-3-carboxamide
CID 103725235

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(3-aminophenyl)methyl]-1-methylpyrazole-3-carboxamide (CID 103116186) is N-[(3-aminophenyl)methyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(3-aminophenyl)methyl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)NCc2cccc(N)c2)n1.
What is the InChIKey of N-[(3-aminophenyl)methyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is UAGKDMYUERBLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-16-6-5-11(15-16)12(17)14-8-9-3-2-4-10(13)7-9/h2-7H,8,13H2,1H3,(H,14,17).
What are the key properties of N-[(3-aminophenyl)methyl]-1-methylpyrazole-3-carboxamide?
N-[(3-aminophenyl)methyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 230.27 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 103116186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).