2-methylidene-6-[3-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepine

C21H20N6 — CID 155073000

IUPAC2-methylidene-6-[3-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepine
SMILESC=C1CCNc2c(cccc2-c2ccc3[nH]nc(-c4cnn(C)c4)c3c2)N1
InChIInChI=1S/C21H20N6/c1-13-8-9-22-21-16(4-3-5-19(21)24-13)14-6-7-18-17(10-14)20(26-25-18)15-11-23-27(2)12-15/h3-7,10-12,22,24H,1,8-9H2,2H3,(H,25,26)
InChIKeyBOQXBJSBAWFAQY-UHFFFAOYSA-N
MW356.43 g/mol
LogP4.37
Rot. Bonds2

About 2-methylidene-6-[3-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepine

2-methylidene-6-[3-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepine (PubChem CID 155073000) has the molecular formula C21H20N6 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-methylidene-6-[3-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name2-methylidene-6-[3-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepine
PubChem CID155073000
Molecular FormulaC21H20N6
Molecular Weight356.43 g/mol
Exact Mass356.17
IUPAC Name2-methylidene-6-[3-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepine
SMILESC=C1CCNc2c(cccc2-c2ccc3[nH]nc(-c4cnn(C)c4)c3c2)N1
InChIInChI=1S/C21H20N6/c1-13-8-9-22-21-16(4-3-5-19(21)24-13)14-6-7-18-17(10-14)20(26-25-18)15-11-23-27(2)12-15/h3-7,10-12,22,24H,1,8-9H2,2H3,(H,25,26)
InChIKeyBOQXBJSBAWFAQY-UHFFFAOYSA-N
XLogP4.37
TPSA70.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-methylidene-6-[3-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepine 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 2-methylidene-6-[3-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 2-methylidene-6-[3-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepine (CID 155073000) is 2-methylidene-6-[3-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 2-methylidene-6-[3-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 2-methylidene-6-[3-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepine is C=C1CCNc2c(cccc2-c2ccc3[nH]nc(-c4cnn(C)c4)c3c2)N1.
What is the InChIKey of 2-methylidene-6-[3-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepine?
The InChIKey is BOQXBJSBAWFAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6/c1-13-8-9-22-21-16(4-3-5-19(21)24-13)14-6-7-18-17(10-14)20(26-25-18)15-11-23-27(2)12-15/h3-7,10-12,22,24H,1,8-9H2,2H3,(H,25,26).
What are the key properties of 2-methylidene-6-[3-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepine?
2-methylidene-6-[3-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepine has a molecular weight of 356.43 g/mol, XLogP of 4.37, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-6-[3-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 155073000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).