3-amino-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide

C12H15N5O — CID 106217149

IUPAC3-amino-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide
SMILESCC(Nc1ccc(C(N)=O)cc1N)c1cn[nH]c1
InChIInChI=1S/C12H15N5O/c1-7(9-5-15-16-6-9)17-11-3-2-8(12(14)18)4-10(11)13/h2-7,17H,13H2,1H3,(H2,14,18)(H,15,16)
InChIKeyGPBXZYYTHYHPSM-UHFFFAOYSA-N
MW245.29 g/mol
LogP1.26
Rot. Bonds4

About 3-amino-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide

3-amino-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide (PubChem CID 106217149) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is 3-amino-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide.

Molecular Properties

Compound Name3-amino-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide
PubChem CID106217149
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name3-amino-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide
SMILESCC(Nc1ccc(C(N)=O)cc1N)c1cn[nH]c1
InChIInChI=1S/C12H15N5O/c1-7(9-5-15-16-6-9)17-11-3-2-8(12(14)18)4-10(11)13/h2-7,17H,13H2,1H3,(H2,14,18)(H,15,16)
InChIKeyGPBXZYYTHYHPSM-UHFFFAOYSA-N
XLogP1.26
TPSA109.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide
CID 106214055
3-amino-4-(1-phenylethylamino)benzamide
CID 43448333
3-amino-4-[[(1R)-1-phenylethyl]amino]benzamide
CID 93050367
1-N-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine
CID 106217098
4-chloro-2-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 106217068
4-fluoro-2-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 106217155
6-N-[1-(1H-pyrazol-4-yl)ethyl]-1H-indazole-5,6-diamine
CID 114159574
3-amino-4-(3,3-dimethylbutan-2-ylamino)benzamide
CID 104827416
3-amino-4-[1-(4-chlorophenyl)ethylamino]-N-methylbenzamide
CID 82991478
3-fluoro-4-[1-(1H-pyrazol-4-yl)ethylamino]benzenesulfonamide
CID 106214076
3-amino-N-methyl-4-(1-pyridin-3-ylethylamino)benzamide
CID 82988367
3-amino-N-propan-2-yl-4-(propan-2-ylamino)benzamide
CID 100619240

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide?
The IUPAC name of 3-amino-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide (CID 106217149) is 3-amino-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide.
What is the SMILES notation for 3-amino-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide?
The canonical SMILES for 3-amino-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide is CC(Nc1ccc(C(N)=O)cc1N)c1cn[nH]c1.
What is the InChIKey of 3-amino-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide?
The InChIKey is GPBXZYYTHYHPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O/c1-7(9-5-15-16-6-9)17-11-3-2-8(12(14)18)4-10(11)13/h2-7,17H,13H2,1H3,(H2,14,18)(H,15,16).
What are the key properties of 3-amino-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide?
3-amino-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide has a molecular weight of 245.29 g/mol, XLogP of 1.26, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide is sourced from PubChem (CID 106217149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).