5-(3,5-dimethyl-1H-indole-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

C19H19N5O — CID 50948618

IUPAC5-(3,5-dimethyl-1H-indole-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
SMILESCc1ccc2[nH]c(C(=O)N3CCCn4nc(C#N)cc4C3)c(C)c2c1
InChIInChI=1S/C19H19N5O/c1-12-4-5-17-16(8-12)13(2)18(21-17)19(25)23-6-3-7-24-15(11-23)9-14(10-20)22-24/h4-5,8-9,21H,3,6-7,11H2,1-2H3
InChIKeyIOXALHBGUIIGLP-UHFFFAOYSA-N
MW333.40 g/mol
LogP2.90
Rot. Bonds1

About 5-(3,5-dimethyl-1H-indole-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

5-(3,5-dimethyl-1H-indole-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile (PubChem CID 50948618) has the molecular formula C19H19N5O and a molecular weight of 333.40 g/mol. Its IUPAC name is 5-(3,5-dimethyl-1H-indole-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile.

Molecular Properties

Compound Name5-(3,5-dimethyl-1H-indole-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
PubChem CID50948618
Molecular FormulaC19H19N5O
Molecular Weight333.40 g/mol
Exact Mass333.16
IUPAC Name5-(3,5-dimethyl-1H-indole-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
SMILESCc1ccc2[nH]c(C(=O)N3CCCn4nc(C#N)cc4C3)c(C)c2c1
InChIInChI=1S/C19H19N5O/c1-12-4-5-17-16(8-12)13(2)18(21-17)19(25)23-6-3-7-24-15(11-23)9-14(10-20)22-24/h4-5,8-9,21H,3,6-7,11H2,1-2H3
InChIKeyIOXALHBGUIIGLP-UHFFFAOYSA-N
XLogP2.90
TPSA77.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyl-1H-indole-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile?
The IUPAC name of 5-(3,5-dimethyl-1H-indole-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile (CID 50948618) is 5-(3,5-dimethyl-1H-indole-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile.
What is the SMILES notation for 5-(3,5-dimethyl-1H-indole-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile?
The canonical SMILES for 5-(3,5-dimethyl-1H-indole-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile is Cc1ccc2[nH]c(C(=O)N3CCCn4nc(C#N)cc4C3)c(C)c2c1.
What is the InChIKey of 5-(3,5-dimethyl-1H-indole-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile?
The InChIKey is IOXALHBGUIIGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O/c1-12-4-5-17-16(8-12)13(2)18(21-17)19(25)23-6-3-7-24-15(11-23)9-14(10-20)22-24/h4-5,8-9,21H,3,6-7,11H2,1-2H3.
What are the key properties of 5-(3,5-dimethyl-1H-indole-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile?
5-(3,5-dimethyl-1H-indole-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile has a molecular weight of 333.40 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyl-1H-indole-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile is sourced from PubChem (CID 50948618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).