3-[3-methyl-5-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]pyrazol-1-yl]propanenitrile

C20H23N5 — CID 2322799

IUPAC3-[3-methyl-5-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]pyrazol-1-yl]propanenitrile
SMILESCc1cc(N=C/C=C2/N(C)c3ccccc3C2(C)C)n(CCC#N)n1
InChIInChI=1S/C20H23N5/c1-15-14-19(25(23-15)13-7-11-21)22-12-10-18-20(2,3)16-8-5-6-9-17(16)24(18)4/h5-6,8-10,12,14H,7,13H2,1-4H3/b18-10+,22-12?
InChIKeyVYMXUSXHSAITGG-IVCCSPJZSA-N
MW333.44 g/mol
LogP4.12
Rot. Bonds4

About 3-[3-methyl-5-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]pyrazol-1-yl]propanenitrile

3-[3-methyl-5-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]pyrazol-1-yl]propanenitrile (PubChem CID 2322799) has the molecular formula C20H23N5 and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-[3-methyl-5-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-methyl-5-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]pyrazol-1-yl]propanenitrile
PubChem CID2322799
Molecular FormulaC20H23N5
Molecular Weight333.44 g/mol
Exact Mass333.20
IUPAC Name3-[3-methyl-5-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]pyrazol-1-yl]propanenitrile
SMILESCc1cc(N=C/C=C2/N(C)c3ccccc3C2(C)C)n(CCC#N)n1
InChIInChI=1S/C20H23N5/c1-15-14-19(25(23-15)13-7-11-21)22-12-10-18-20(2,3)16-8-5-6-9-17(16)24(18)4/h5-6,8-10,12,14H,7,13H2,1-4H3/b18-10+,22-12?
InChIKeyVYMXUSXHSAITGG-IVCCSPJZSA-N
XLogP4.12
TPSA57.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-5-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[3-methyl-5-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]pyrazol-1-yl]propanenitrile (CID 2322799) is 3-[3-methyl-5-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-methyl-5-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-methyl-5-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]pyrazol-1-yl]propanenitrile is Cc1cc(N=C/C=C2/N(C)c3ccccc3C2(C)C)n(CCC#N)n1.
What is the InChIKey of 3-[3-methyl-5-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]pyrazol-1-yl]propanenitrile?
The InChIKey is VYMXUSXHSAITGG-IVCCSPJZSA-N. The full InChI is InChI=1S/C20H23N5/c1-15-14-19(25(23-15)13-7-11-21)22-12-10-18-20(2,3)16-8-5-6-9-17(16)24(18)4/h5-6,8-10,12,14H,7,13H2,1-4H3/b18-10+,22-12?.
What are the key properties of 3-[3-methyl-5-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]pyrazol-1-yl]propanenitrile?
3-[3-methyl-5-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]pyrazol-1-yl]propanenitrile has a molecular weight of 333.44 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-5-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 2322799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).