3,5-diamino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]pyrazole-4-carbonitrile

C15H8N6O2 — CID 15687210

IUPAC3,5-diamino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]pyrazole-4-carbonitrile
SMILESN#CC(=C1C(=O)c2ccccc2C1=O)n1nc(N)c(C#N)c1N
InChIInChI=1S/C15H8N6O2/c16-5-9-14(18)20-21(15(9)19)10(6-17)11-12(22)7-3-1-2-4-8(7)13(11)23/h1-4H,19H2,(H2,18,20)
InChIKeyOLBNBTNSGGFKDJ-UHFFFAOYSA-N
MW304.27 g/mol
LogP0.73
Rot. Bonds1

About 3,5-diamino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]pyrazole-4-carbonitrile

3,5-diamino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]pyrazole-4-carbonitrile (PubChem CID 15687210) has the molecular formula C15H8N6O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is 3,5-diamino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3,5-diamino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]pyrazole-4-carbonitrile
PubChem CID15687210
Molecular FormulaC15H8N6O2
Molecular Weight304.27 g/mol
Exact Mass304.07
IUPAC Name3,5-diamino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]pyrazole-4-carbonitrile
SMILESN#CC(=C1C(=O)c2ccccc2C1=O)n1nc(N)c(C#N)c1N
InChIInChI=1S/C15H8N6O2/c16-5-9-14(18)20-21(15(9)19)10(6-17)11-12(22)7-3-1-2-4-8(7)13(11)23/h1-4H,19H2,(H2,18,20)
InChIKeyOLBNBTNSGGFKDJ-UHFFFAOYSA-N
XLogP0.73
TPSA151.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3,5-diamino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]pyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]pyrazole-4-carbonitrile?
The IUPAC name of 3,5-diamino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]pyrazole-4-carbonitrile (CID 15687210) is 3,5-diamino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 3,5-diamino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]pyrazole-4-carbonitrile?
The canonical SMILES for 3,5-diamino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]pyrazole-4-carbonitrile is N#CC(=C1C(=O)c2ccccc2C1=O)n1nc(N)c(C#N)c1N.
What is the InChIKey of 3,5-diamino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]pyrazole-4-carbonitrile?
The InChIKey is OLBNBTNSGGFKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N6O2/c16-5-9-14(18)20-21(15(9)19)10(6-17)11-12(22)7-3-1-2-4-8(7)13(11)23/h1-4H,19H2,(H2,18,20).
What are the key properties of 3,5-diamino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]pyrazole-4-carbonitrile?
3,5-diamino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]pyrazole-4-carbonitrile has a molecular weight of 304.27 g/mol, XLogP of 0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 15687210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).