2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pyridine-4-carbonitrile

C16H17N5 — CID 154570913

IUPAC2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCc3[nH]nc(C4CC4)c3CC2)c1
InChIInChI=1S/C16H17N5/c17-10-11-3-6-18-15(9-11)21-7-4-13-14(5-8-21)19-20-16(13)12-1-2-12/h3,6,9,12H,1-2,4-5,7-8H2,(H,19,20)
InChIKeyIUXWGJXQEHHGNT-UHFFFAOYSA-N
MW279.35 g/mol
LogP2.16
Rot. Bonds2

About 2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pyridine-4-carbonitrile

2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pyridine-4-carbonitrile (PubChem CID 154570913) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is 2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pyridine-4-carbonitrile
PubChem CID154570913
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC Name2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCc3[nH]nc(C4CC4)c3CC2)c1
InChIInChI=1S/C16H17N5/c17-10-11-3-6-18-15(9-11)21-7-4-13-14(5-8-21)19-20-16(13)12-1-2-12/h3,6,9,12H,1-2,4-5,7-8H2,(H,19,20)
InChIKeyIUXWGJXQEHHGNT-UHFFFAOYSA-N
XLogP2.16
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pyridine-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 2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pyridine-4-carbonitrile?
The IUPAC name of 2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pyridine-4-carbonitrile (CID 154570913) is 2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pyridine-4-carbonitrile.
What is the SMILES notation for 2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pyridine-4-carbonitrile?
The canonical SMILES for 2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pyridine-4-carbonitrile is N#Cc1ccnc(N2CCc3[nH]nc(C4CC4)c3CC2)c1.
What is the InChIKey of 2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pyridine-4-carbonitrile?
The InChIKey is IUXWGJXQEHHGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5/c17-10-11-3-6-18-15(9-11)21-7-4-13-14(5-8-21)19-20-16(13)12-1-2-12/h3,6,9,12H,1-2,4-5,7-8H2,(H,19,20).
What are the key properties of 2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pyridine-4-carbonitrile?
2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pyridine-4-carbonitrile has a molecular weight of 279.35 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pyridine-4-carbonitrile is sourced from PubChem (CID 154570913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).