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

C22H14N6O2 — CID 15687207

IUPAC5-amino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]-3-(4-methylanilino)pyrazole-4-carbonitrile
SMILESCc1ccc(Nc2nn(C(C#N)=C3C(=O)c4ccccc4C3=O)c(N)c2C#N)cc1
InChIInChI=1S/C22H14N6O2/c1-12-6-8-13(9-7-12)26-22-16(10-23)21(25)28(27-22)17(11-24)18-19(29)14-4-2-3-5-15(14)20(18)30/h2-9H,25H2,1H3,(H,26,27)
InChIKeyZVXPJIZGTANZIS-UHFFFAOYSA-N
MW394.39 g/mol
LogP3.20
Rot. Bonds3

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

5-amino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]-3-(4-methylanilino)pyrazole-4-carbonitrile (PubChem CID 15687207) has the molecular formula C22H14N6O2 and a molecular weight of 394.39 g/mol. Its IUPAC name is 5-amino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]-3-(4-methylanilino)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]-3-(4-methylanilino)pyrazole-4-carbonitrile
PubChem CID15687207
Molecular FormulaC22H14N6O2
Molecular Weight394.39 g/mol
Exact Mass394.12
IUPAC Name5-amino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]-3-(4-methylanilino)pyrazole-4-carbonitrile
SMILESCc1ccc(Nc2nn(C(C#N)=C3C(=O)c4ccccc4C3=O)c(N)c2C#N)cc1
InChIInChI=1S/C22H14N6O2/c1-12-6-8-13(9-7-12)26-22-16(10-23)21(25)28(27-22)17(11-24)18-19(29)14-4-2-3-5-15(14)20(18)30/h2-9H,25H2,1H3,(H,26,27)
InChIKeyZVXPJIZGTANZIS-UHFFFAOYSA-N
XLogP3.20
TPSA137.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 53.20
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 5-amino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]-3-(4-methylanilino)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 5-amino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]-3-(4-methylanilino)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]-3-(4-methylanilino)pyrazole-4-carbonitrile (CID 15687207) is 5-amino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]-3-(4-methylanilino)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]-3-(4-methylanilino)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]-3-(4-methylanilino)pyrazole-4-carbonitrile is Cc1ccc(Nc2nn(C(C#N)=C3C(=O)c4ccccc4C3=O)c(N)c2C#N)cc1.
What is the InChIKey of 5-amino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]-3-(4-methylanilino)pyrazole-4-carbonitrile?
The InChIKey is ZVXPJIZGTANZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N6O2/c1-12-6-8-13(9-7-12)26-22-16(10-23)21(25)28(27-22)17(11-24)18-19(29)14-4-2-3-5-15(14)20(18)30/h2-9H,25H2,1H3,(H,26,27).
What are the key properties of 5-amino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]-3-(4-methylanilino)pyrazole-4-carbonitrile?
5-amino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]-3-(4-methylanilino)pyrazole-4-carbonitrile has a molecular weight of 394.39 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]-3-(4-methylanilino)pyrazole-4-carbonitrile is sourced from PubChem (CID 15687207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).