3-amino-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzamide

C13H17N5O — CID 80680600

IUPAC3-amino-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzamide
SMILESCn1cc(CCNc2ccc(C(N)=O)cc2N)cn1
InChIInChI=1S/C13H17N5O/c1-18-8-9(7-17-18)4-5-16-12-3-2-10(13(15)19)6-11(12)14/h2-3,6-8,16H,4-5,14H2,1H3,(H2,15,19)
InChIKeyZUNREQLIXAVSIZ-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.76
Rot. Bonds5

About 3-amino-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzamide

3-amino-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzamide (PubChem CID 80680600) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-amino-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzamide.

Molecular Properties

Compound Name3-amino-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzamide
PubChem CID80680600
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name3-amino-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzamide
SMILESCn1cc(CCNc2ccc(C(N)=O)cc2N)cn1
InChIInChI=1S/C13H17N5O/c1-18-8-9(7-17-18)4-5-16-12-3-2-10(13(15)19)6-11(12)14/h2-3,6-8,16H,4-5,14H2,1H3,(H2,15,19)
InChIKeyZUNREQLIXAVSIZ-UHFFFAOYSA-N
XLogP0.76
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 80681002
ethyl 4-amino-3-[2-(1-methylpyrazol-4-yl)ethylamino]benzoate
CID 82778103
3-bromo-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide
CID 82804186
3-chloro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzamide
CID 102664788
3-amino-4-[(1-methylpyrazol-4-yl)methylsulfamoyl]benzamide
CID 81466386
3-amino-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzamide
CID 112579298
4,5-dimethoxy-2-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 83007960
6-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 80681156
4-chloro-3-[(1-methylpyrazol-4-yl)methylamino]benzamide
CID 43679399
4-amino-N-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzamide
CID 80681461
5-chloro-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide
CID 80683202
3-amino-4-(2,2-dimethylpropylamino)benzamide
CID 61166870

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzamide?
The IUPAC name of 3-amino-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzamide (CID 80680600) is 3-amino-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzamide.
What is the SMILES notation for 3-amino-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzamide?
The canonical SMILES for 3-amino-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzamide is Cn1cc(CCNc2ccc(C(N)=O)cc2N)cn1.
What is the InChIKey of 3-amino-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzamide?
The InChIKey is ZUNREQLIXAVSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-18-8-9(7-17-18)4-5-16-12-3-2-10(13(15)19)6-11(12)14/h2-3,6-8,16H,4-5,14H2,1H3,(H2,15,19).
What are the key properties of 3-amino-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzamide?
3-amino-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzamide has a molecular weight of 259.31 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzamide is sourced from PubChem (CID 80680600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).