4-[3-(cyclopenten-1-yl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-methylbenzonitrile

C24H23N3 — CID 141204181

IUPAC4-[3-(cyclopenten-1-yl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-methylbenzonitrile
SMILESCc1cc(N2N=C3c4ccccc4CCC3C2C2=CCCC2)ccc1C#N
InChIInChI=1S/C24H23N3/c1-16-14-20(12-10-19(16)15-25)27-24(18-7-2-3-8-18)22-13-11-17-6-4-5-9-21(17)23(22)26-27/h4-7,9-10,12,14,22,24H,2-3,8,11,13H2,1H3
InChIKeyGOPDDBLSQOIKCM-UHFFFAOYSA-N
MW353.47 g/mol
LogP5.13
Rot. Bonds2

About 4-[3-(cyclopenten-1-yl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-methylbenzonitrile

4-[3-(cyclopenten-1-yl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-methylbenzonitrile (PubChem CID 141204181) has the molecular formula C24H23N3 and a molecular weight of 353.47 g/mol. Its IUPAC name is 4-[3-(cyclopenten-1-yl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[3-(cyclopenten-1-yl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-methylbenzonitrile
PubChem CID141204181
Molecular FormulaC24H23N3
Molecular Weight353.47 g/mol
Exact Mass353.19
IUPAC Name4-[3-(cyclopenten-1-yl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-methylbenzonitrile
SMILESCc1cc(N2N=C3c4ccccc4CCC3C2C2=CCCC2)ccc1C#N
InChIInChI=1S/C24H23N3/c1-16-14-20(12-10-19(16)15-25)27-24(18-7-2-3-8-18)22-13-11-17-6-4-5-9-21(17)23(22)26-27/h4-7,9-10,12,14,22,24H,2-3,8,11,13H2,1H3
InChIKeyGOPDDBLSQOIKCM-UHFFFAOYSA-N
XLogP5.13
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.47
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopenten-1-yl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-methylbenzonitrile?
The IUPAC name of 4-[3-(cyclopenten-1-yl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-methylbenzonitrile (CID 141204181) is 4-[3-(cyclopenten-1-yl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[3-(cyclopenten-1-yl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-methylbenzonitrile?
The canonical SMILES for 4-[3-(cyclopenten-1-yl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-methylbenzonitrile is Cc1cc(N2N=C3c4ccccc4CCC3C2C2=CCCC2)ccc1C#N.
What is the InChIKey of 4-[3-(cyclopenten-1-yl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-methylbenzonitrile?
The InChIKey is GOPDDBLSQOIKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3/c1-16-14-20(12-10-19(16)15-25)27-24(18-7-2-3-8-18)22-13-11-17-6-4-5-9-21(17)23(22)26-27/h4-7,9-10,12,14,22,24H,2-3,8,11,13H2,1H3.
What are the key properties of 4-[3-(cyclopenten-1-yl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-methylbenzonitrile?
4-[3-(cyclopenten-1-yl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-methylbenzonitrile has a molecular weight of 353.47 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopenten-1-yl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-methylbenzonitrile is sourced from PubChem (CID 141204181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).