5-amino-1-(3-amino-2-methanimidoyl-6-methylphenyl)-3-(5-bromofuran-2-yl)pyrazole-4-carboxamide

C16H15BrN6O2 — CID 171827690

IUPAC5-amino-1-(3-amino-2-methanimidoyl-6-methylphenyl)-3-(5-bromofuran-2-yl)pyrazole-4-carboxamide
SMILES[H]/N=C/c1c(N)ccc(C)c1-n1nc(-c2ccc(Br)o2)c(C(N)=O)c1N
InChIInChI=1S/C16H15BrN6O2/c1-7-2-3-9(19)8(6-18)14(7)23-15(20)12(16(21)24)13(22-23)10-4-5-11(17)25-10/h2-6,18H,19-20H2,1H3,(H2,21,24)/b18-6+
InChIKeyIUBJYIJXCFDDLL-NGYBGAFCSA-N
MW403.24 g/mol
LogP2.46
Rot. Bonds4

About 5-amino-1-(3-amino-2-methanimidoyl-6-methylphenyl)-3-(5-bromofuran-2-yl)pyrazole-4-carboxamide

5-amino-1-(3-amino-2-methanimidoyl-6-methylphenyl)-3-(5-bromofuran-2-yl)pyrazole-4-carboxamide (PubChem CID 171827690) has the molecular formula C16H15BrN6O2 and a molecular weight of 403.24 g/mol. Its IUPAC name is 5-amino-1-(3-amino-2-methanimidoyl-6-methylphenyl)-3-(5-bromofuran-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(3-amino-2-methanimidoyl-6-methylphenyl)-3-(5-bromofuran-2-yl)pyrazole-4-carboxamide
PubChem CID171827690
Molecular FormulaC16H15BrN6O2
Molecular Weight403.24 g/mol
Exact Mass402.04
IUPAC Name5-amino-1-(3-amino-2-methanimidoyl-6-methylphenyl)-3-(5-bromofuran-2-yl)pyrazole-4-carboxamide
SMILES[H]/N=C/c1c(N)ccc(C)c1-n1nc(-c2ccc(Br)o2)c(C(N)=O)c1N
InChIInChI=1S/C16H15BrN6O2/c1-7-2-3-9(19)8(6-18)14(7)23-15(20)12(16(21)24)13(22-23)10-4-5-11(17)25-10/h2-6,18H,19-20H2,1H3,(H2,21,24)/b18-6+
InChIKeyIUBJYIJXCFDDLL-NGYBGAFCSA-N
XLogP2.46
TPSA149.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.24
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-(5-bromofuran-2-yl)-1-(5-methyl-1H-indazol-4-yl)pyrazole-4-carboxamide
CID 171827693
5-amino-1-(3-hydroxy-2,6-dimethylphenyl)-3-(3-methylfuran-2-yl)pyrazole-4-carboxamide
CID 171827510
5-amino-1-(3-hydroxy-2,6-dimethylphenyl)-3-(5-methoxy-1-benzofuran-2-yl)pyrazole-4-carboxamide
CID 171827657
5-amino-1-(3-hydroxy-2,6-dimethylphenyl)-3-(4-phenylfuran-2-yl)pyrazole-4-carboxamide
CID 171827629
5-amino-1-(3-hydroxy-2,6-dimethylphenyl)-3-(2-methoxyphenyl)pyrazole-4-carboxamide
CID 171827552
3-(5-bromofuran-2-yl)-1-methylpyrazol-4-amine
CID 104653705
5-amino-3-(4-methoxy-2-methylphenyl)-1-methylpyrazole-4-carboxamide
CID 144571789
dimethyl 2-(5-bromofuran-2-yl)-1,3-oxazole-4,5-dicarboxylate
CID 102953719
3-(5-bromofuran-2-yl)-4-(4-chlorophenyl)-1-methylpyrazol-5-amine
CID 43336443
4-amino-1-[5-[hydroxy(dimethyl)silyl]-5-methylhexyl]-5-methanimidoyl-6-(1-methylsulfanylethenylamino)pyridin-2-one
CID 136601123
5-amino-3-(4-methylphenyl)-1-pyridin-2-ylpyrazole-4-carboxamide
CID 54553606
2-(5-bromofuran-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 82271910

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(3-amino-2-methanimidoyl-6-methylphenyl)-3-(5-bromofuran-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(3-amino-2-methanimidoyl-6-methylphenyl)-3-(5-bromofuran-2-yl)pyrazole-4-carboxamide (CID 171827690) is 5-amino-1-(3-amino-2-methanimidoyl-6-methylphenyl)-3-(5-bromofuran-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(3-amino-2-methanimidoyl-6-methylphenyl)-3-(5-bromofuran-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(3-amino-2-methanimidoyl-6-methylphenyl)-3-(5-bromofuran-2-yl)pyrazole-4-carboxamide is [H]/N=C/c1c(N)ccc(C)c1-n1nc(-c2ccc(Br)o2)c(C(N)=O)c1N.
What is the InChIKey of 5-amino-1-(3-amino-2-methanimidoyl-6-methylphenyl)-3-(5-bromofuran-2-yl)pyrazole-4-carboxamide?
The InChIKey is IUBJYIJXCFDDLL-NGYBGAFCSA-N. The full InChI is InChI=1S/C16H15BrN6O2/c1-7-2-3-9(19)8(6-18)14(7)23-15(20)12(16(21)24)13(22-23)10-4-5-11(17)25-10/h2-6,18H,19-20H2,1H3,(H2,21,24)/b18-6+.
What are the key properties of 5-amino-1-(3-amino-2-methanimidoyl-6-methylphenyl)-3-(5-bromofuran-2-yl)pyrazole-4-carboxamide?
5-amino-1-(3-amino-2-methanimidoyl-6-methylphenyl)-3-(5-bromofuran-2-yl)pyrazole-4-carboxamide has a molecular weight of 403.24 g/mol, XLogP of 2.46, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(3-amino-2-methanimidoyl-6-methylphenyl)-3-(5-bromofuran-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 171827690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).