5-[[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]amino]-1-(2-oxoethyl)indazole-3-carboxamide

C14H16N6O2 — CID 144912183

IUPAC5-[[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]amino]-1-(2-oxoethyl)indazole-3-carboxamide
SMILESN/C=C\C=C(/N)Nc1ccc2c(c1)c(C(N)=O)nn2CC=O
InChIInChI=1S/C14H16N6O2/c15-5-1-2-12(16)18-9-3-4-11-10(8-9)13(14(17)22)19-20(11)6-7-21/h1-5,7-8,18H,6,15-16H2,(H2,17,22)/b5-1-,12-2+
InChIKeyZJHJMADQFDANKD-MCCLWQHESA-N
MW300.32 g/mol
LogP0.02
Rot. Bonds6

About 5-[[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]amino]-1-(2-oxoethyl)indazole-3-carboxamide

5-[[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]amino]-1-(2-oxoethyl)indazole-3-carboxamide (PubChem CID 144912183) has the molecular formula C14H16N6O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is 5-[[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]amino]-1-(2-oxoethyl)indazole-3-carboxamide.

Molecular Properties

Compound Name5-[[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]amino]-1-(2-oxoethyl)indazole-3-carboxamide
PubChem CID144912183
Molecular FormulaC14H16N6O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC Name5-[[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]amino]-1-(2-oxoethyl)indazole-3-carboxamide
SMILESN/C=C\C=C(/N)Nc1ccc2c(c1)c(C(N)=O)nn2CC=O
InChIInChI=1S/C14H16N6O2/c15-5-1-2-12(16)18-9-3-4-11-10(8-9)13(14(17)22)19-20(11)6-7-21/h1-5,7-8,18H,6,15-16H2,(H2,17,22)/b5-1-,12-2+
InChIKeyZJHJMADQFDANKD-MCCLWQHESA-N
XLogP0.02
TPSA142.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]amino]-1-(2-oxoethyl)indazole-3-carboxamide?
The IUPAC name of 5-[[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]amino]-1-(2-oxoethyl)indazole-3-carboxamide (CID 144912183) is 5-[[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]amino]-1-(2-oxoethyl)indazole-3-carboxamide.
What is the SMILES notation for 5-[[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]amino]-1-(2-oxoethyl)indazole-3-carboxamide?
The canonical SMILES for 5-[[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]amino]-1-(2-oxoethyl)indazole-3-carboxamide is N/C=C\C=C(/N)Nc1ccc2c(c1)c(C(N)=O)nn2CC=O.
What is the InChIKey of 5-[[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]amino]-1-(2-oxoethyl)indazole-3-carboxamide?
The InChIKey is ZJHJMADQFDANKD-MCCLWQHESA-N. The full InChI is InChI=1S/C14H16N6O2/c15-5-1-2-12(16)18-9-3-4-11-10(8-9)13(14(17)22)19-20(11)6-7-21/h1-5,7-8,18H,6,15-16H2,(H2,17,22)/b5-1-,12-2+.
What are the key properties of 5-[[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]amino]-1-(2-oxoethyl)indazole-3-carboxamide?
5-[[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]amino]-1-(2-oxoethyl)indazole-3-carboxamide has a molecular weight of 300.32 g/mol, XLogP of 0.02, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]amino]-1-(2-oxoethyl)indazole-3-carboxamide is sourced from PubChem (CID 144912183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).