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

C13H17N5O — CID 55131641

IUPAC3-amino-4-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide
SMILESCC(C)n1cc(Nc2ccc(C(N)=O)cc2N)cn1
InChIInChI=1S/C13H17N5O/c1-8(2)18-7-10(6-16-18)17-12-4-3-9(13(15)19)5-11(12)14/h3-8,17H,14H2,1-2H3,(H2,15,19)
InChIKeyMICREUOSYGPWFI-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.89
Rot. Bonds4

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

3-amino-4-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide (PubChem CID 55131641) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-amino-4-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide.

Molecular Properties

Compound Name3-amino-4-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide
PubChem CID55131641
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name3-amino-4-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide
SMILESCC(C)n1cc(Nc2ccc(C(N)=O)cc2N)cn1
InChIInChI=1S/C13H17N5O/c1-8(2)18-7-10(6-16-18)17-12-4-3-9(13(15)19)5-11(12)14/h3-8,17H,14H2,1-2H3,(H2,15,19)
InChIKeyMICREUOSYGPWFI-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

2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide
CID 115545956
4-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid
CID 62902330
3-amino-4-[(1-methylpyrazol-4-yl)amino]benzoic acid
CID 54888093
3-amino-4-(3,4-dimethoxyanilino)benzamide
CID 43448410
5-amino-2,4-dimethyl-N-(1-propan-2-ylpyrazol-4-yl)benzamide
CID 102705527
ethyl 2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzoate
CID 115545957
3-amino-4-(4-fluoro-3-methylanilino)benzamide
CID 55119022
2,4-diamino-N-(1-propan-2-ylpyrazol-4-yl)benzamide
CID 62902803
N-methyl-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazine-3-carboxamide
CID 79207867
3-amino-N-(1-propan-2-ylpyrazol-4-yl)-3-sulfanylidenepropanamide
CID 62903579
2-chloro-6-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid
CID 62902381
3-amino-4-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzamide
CID 61480562

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide?
The IUPAC name of 3-amino-4-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide (CID 55131641) is 3-amino-4-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide.
What is the SMILES notation for 3-amino-4-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide?
The canonical SMILES for 3-amino-4-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide is CC(C)n1cc(Nc2ccc(C(N)=O)cc2N)cn1.
What is the InChIKey of 3-amino-4-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide?
The InChIKey is MICREUOSYGPWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-8(2)18-7-10(6-16-18)17-12-4-3-9(13(15)19)5-11(12)14/h3-8,17H,14H2,1-2H3,(H2,15,19).
What are the key properties of 3-amino-4-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide?
3-amino-4-[(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 3-amino-4-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide is sourced from PubChem (CID 55131641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).