2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide

C13H17N5O — CID 115545956

IUPAC2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide
SMILESCC(C)n1cc(Nc2cccc(C(N)=O)c2N)cn1
InChIInChI=1S/C13H17N5O/c1-8(2)18-7-9(6-16-18)17-11-5-3-4-10(12(11)14)13(15)19/h3-8,17H,14H2,1-2H3,(H2,15,19)
InChIKeyZOAOVMLINGFIJJ-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.89
Rot. Bonds4

About 2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide

2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide (PubChem CID 115545956) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide.

Molecular Properties

Compound Name2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide
PubChem CID115545956
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide
SMILESCC(C)n1cc(Nc2cccc(C(N)=O)c2N)cn1
InChIInChI=1S/C13H17N5O/c1-8(2)18-7-9(6-16-18)17-11-5-3-4-10(12(11)14)13(15)19/h3-8,17H,14H2,1-2H3,(H2,15,19)
InChIKeyZOAOVMLINGFIJJ-UHFFFAOYSA-N
XLogP1.89
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.89
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

ethyl 2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzoate
CID 115545957
3-amino-4-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide
CID 55131641
2-chloro-6-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid
CID 62902381
N-methyl-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazine-3-carboxamide
CID 79207867
N-(2-ethylsulfonylphenyl)-1-propan-2-ylpyrazol-4-amine
CID 62904622
3-methyl-2-[[2-[(1-propan-2-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 142787848
2-amino-3-(4-chloroanilino)benzamide
CID 113332450
3-amino-N-(1-propan-2-ylpyrazol-4-yl)-3-sulfanylidenepropanamide
CID 62903579
2-amino-3-(4-ethylanilino)benzamide
CID 113332480
2-amino-3-[4-(dimethylamino)anilino]benzamide
CID 115544938
2-amino-3-[(1,3-dimethylpyrazol-4-yl)amino]benzamide
CID 102807082
2-amino-3-(2-methylanilino)benzamide
CID 113332516

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide?
The IUPAC name of 2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide (CID 115545956) is 2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide.
What is the SMILES notation for 2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide?
The canonical SMILES for 2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide is CC(C)n1cc(Nc2cccc(C(N)=O)c2N)cn1.
What is the InChIKey of 2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide?
The InChIKey is ZOAOVMLINGFIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-8(2)18-7-9(6-16-18)17-11-5-3-4-10(12(11)14)13(15)19/h3-8,17H,14H2,1-2H3,(H2,15,19).
What are the key properties of 2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide?
2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide has a molecular weight of 259.31 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide is sourced from PubChem (CID 115545956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).