1-(propylcarbamoylamino)indazol-1-ium-1,3-dicarboxamide

C13H17N6O3+ — CID 69443402

IUPAC1-(propylcarbamoylamino)indazol-1-ium-1,3-dicarboxamide
SMILESCCCNC(=O)N[N+]1(C(N)=O)N=C(C(N)=O)c2ccccc21
InChIInChI=1S/C13H16N6O3/c1-2-7-16-13(22)18-19(12(15)21)9-6-4-3-5-8(9)10(17-19)11(14)20/h3-6H,2,7H2,1H3,(H5-,14,15,16,18,20,21,22)/p+1
InChIKeyDMPJZMGFBSMNSQ-UHFFFAOYSA-O
MW305.32 g/mol
LogP-0.10
Rot. Bonds3

About 1-(propylcarbamoylamino)indazol-1-ium-1,3-dicarboxamide

1-(propylcarbamoylamino)indazol-1-ium-1,3-dicarboxamide (PubChem CID 69443402) has the molecular formula C13H17N6O3+ and a molecular weight of 305.32 g/mol. Its IUPAC name is 1-(propylcarbamoylamino)indazol-1-ium-1,3-dicarboxamide.

Molecular Properties

Compound Name1-(propylcarbamoylamino)indazol-1-ium-1,3-dicarboxamide
PubChem CID69443402
Molecular FormulaC13H17N6O3+
Molecular Weight305.32 g/mol
Exact Mass305.14
IUPAC Name1-(propylcarbamoylamino)indazol-1-ium-1,3-dicarboxamide
SMILESCCCNC(=O)N[N+]1(C(N)=O)N=C(C(N)=O)c2ccccc21
InChIInChI=1S/C13H16N6O3/c1-2-7-16-13(22)18-19(12(15)21)9-6-4-3-5-8(9)10(17-19)11(14)20/h3-6H,2,7H2,1H3,(H5-,14,15,16,18,20,21,22)/p+1
InChIKeyDMPJZMGFBSMNSQ-UHFFFAOYSA-O
XLogP-0.10
TPSA139.67 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(propylcarbamoylamino)indazol-1-ium-1,3-dicarboxamide?
The IUPAC name of 1-(propylcarbamoylamino)indazol-1-ium-1,3-dicarboxamide (CID 69443402) is 1-(propylcarbamoylamino)indazol-1-ium-1,3-dicarboxamide.
What is the SMILES notation for 1-(propylcarbamoylamino)indazol-1-ium-1,3-dicarboxamide?
The canonical SMILES for 1-(propylcarbamoylamino)indazol-1-ium-1,3-dicarboxamide is CCCNC(=O)N[N+]1(C(N)=O)N=C(C(N)=O)c2ccccc21.
What is the InChIKey of 1-(propylcarbamoylamino)indazol-1-ium-1,3-dicarboxamide?
The InChIKey is DMPJZMGFBSMNSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16N6O3/c1-2-7-16-13(22)18-19(12(15)21)9-6-4-3-5-8(9)10(17-19)11(14)20/h3-6H,2,7H2,1H3,(H5-,14,15,16,18,20,21,22)/p+1.
What are the key properties of 1-(propylcarbamoylamino)indazol-1-ium-1,3-dicarboxamide?
1-(propylcarbamoylamino)indazol-1-ium-1,3-dicarboxamide has a molecular weight of 305.32 g/mol, XLogP of -0.10, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propylcarbamoylamino)indazol-1-ium-1,3-dicarboxamide is sourced from PubChem (CID 69443402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).