5-amino-N,N-bis(cyanomethyl)-1H-indazole-3-carboxamide

C12H10N6O — CID 54944392

IUPAC5-amino-N,N-bis(cyanomethyl)-1H-indazole-3-carboxamide
SMILESN#CCN(CC#N)C(=O)c1n[nH]c2ccc(N)cc12
InChIInChI=1S/C12H10N6O/c13-3-5-18(6-4-14)12(19)11-9-7-8(15)1-2-10(9)16-17-11/h1-2,7H,5-6,15H2,(H,16,17)
InChIKeyXSSGUBDKWWGITA-UHFFFAOYSA-N
MW254.25 g/mol
LogP0.63
Rot. Bonds3

About 5-amino-N,N-bis(cyanomethyl)-1H-indazole-3-carboxamide

5-amino-N,N-bis(cyanomethyl)-1H-indazole-3-carboxamide (PubChem CID 54944392) has the molecular formula C12H10N6O and a molecular weight of 254.25 g/mol. Its IUPAC name is 5-amino-N,N-bis(cyanomethyl)-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-amino-N,N-bis(cyanomethyl)-1H-indazole-3-carboxamide
PubChem CID54944392
Molecular FormulaC12H10N6O
Molecular Weight254.25 g/mol
Exact Mass254.09
IUPAC Name5-amino-N,N-bis(cyanomethyl)-1H-indazole-3-carboxamide
SMILESN#CCN(CC#N)C(=O)c1n[nH]c2ccc(N)cc12
InChIInChI=1S/C12H10N6O/c13-3-5-18(6-4-14)12(19)11-9-7-8(15)1-2-10(9)16-17-11/h1-2,7H,5-6,15H2,(H,16,17)
InChIKeyXSSGUBDKWWGITA-UHFFFAOYSA-N
XLogP0.63
TPSA122.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N,N-bis(cyanomethyl)-1H-indazole-3-carboxamide?
The IUPAC name of 5-amino-N,N-bis(cyanomethyl)-1H-indazole-3-carboxamide (CID 54944392) is 5-amino-N,N-bis(cyanomethyl)-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-amino-N,N-bis(cyanomethyl)-1H-indazole-3-carboxamide?
The canonical SMILES for 5-amino-N,N-bis(cyanomethyl)-1H-indazole-3-carboxamide is N#CCN(CC#N)C(=O)c1n[nH]c2ccc(N)cc12.
What is the InChIKey of 5-amino-N,N-bis(cyanomethyl)-1H-indazole-3-carboxamide?
The InChIKey is XSSGUBDKWWGITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O/c13-3-5-18(6-4-14)12(19)11-9-7-8(15)1-2-10(9)16-17-11/h1-2,7H,5-6,15H2,(H,16,17).
What are the key properties of 5-amino-N,N-bis(cyanomethyl)-1H-indazole-3-carboxamide?
5-amino-N,N-bis(cyanomethyl)-1H-indazole-3-carboxamide has a molecular weight of 254.25 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N,N-bis(cyanomethyl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 54944392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).