2-[(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)amino]ethene-1,1,2-tricarbonitrile

C19H18N6 — CID 168610061

IUPAC2-[(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)amino]ethene-1,1,2-tricarbonitrile
SMILESCC1(C)CC(C)(C)c2c1cc1[nH]ncc1c2NC(C#N)=C(C#N)C#N
InChIInChI=1S/C19H18N6/c1-18(2)10-19(3,4)16-13(18)5-14-12(9-23-25-14)17(16)24-15(8-22)11(6-20)7-21/h5,9,24H,10H2,1-4H3,(H,23,25)
InChIKeySNYJQPDEMHKFEV-UHFFFAOYSA-N
MW330.40 g/mol
LogP3.76
Rot. Bonds2

About 2-[(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)amino]ethene-1,1,2-tricarbonitrile

2-[(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)amino]ethene-1,1,2-tricarbonitrile (PubChem CID 168610061) has the molecular formula C19H18N6 and a molecular weight of 330.40 g/mol. Its IUPAC name is 2-[(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)amino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)amino]ethene-1,1,2-tricarbonitrile
PubChem CID168610061
Molecular FormulaC19H18N6
Molecular Weight330.40 g/mol
Exact Mass330.16
IUPAC Name2-[(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)amino]ethene-1,1,2-tricarbonitrile
SMILESCC1(C)CC(C)(C)c2c1cc1[nH]ncc1c2NC(C#N)=C(C#N)C#N
InChIInChI=1S/C19H18N6/c1-18(2)10-19(3,4)16-13(18)5-14-12(9-23-25-14)17(16)24-15(8-22)11(6-20)7-21/h5,9,24H,10H2,1-4H3,(H,23,25)
InChIKeySNYJQPDEMHKFEV-UHFFFAOYSA-N
XLogP3.76
TPSA112.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)formamide
CID 168651859
2-[(4-chloro-1H-indazol-6-yl)amino]ethene-1,1,2-tricarbonitrile
CID 168610083
dimethyl 3-(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635389
5-(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377602
4-hydroxy-1H-indazole-6-carbonitrile
CID 136654039
methyl 5-(1,2,2-tricyanoethenylamino)-1H-indazole-3-carboxylate
CID 168609857
6-acetyl-1H-indazole-4-carbonitrile
CID 163708839
2-[4-bromo-2,6-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168606410
N-[6-(3-hydroxyphenyl)-1H-indazol-4-yl]cyclopropanecarboxamide
CID 44540126
2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)amino]ethene-1,1,2-tricarbonitrile
CID 168608810
N-(1H-indazol-4-yl)-4-methylpiperidine-4-carboxamide
CID 55177746
4-fluoro-1H-indazole-6-carbonitrile
CID 53399325

Frequently Asked Questions

What is the IUPAC name of 2-[(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)amino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)amino]ethene-1,1,2-tricarbonitrile (CID 168610061) is 2-[(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)amino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)amino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)amino]ethene-1,1,2-tricarbonitrile is CC1(C)CC(C)(C)c2c1cc1[nH]ncc1c2NC(C#N)=C(C#N)C#N.
What is the InChIKey of 2-[(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)amino]ethene-1,1,2-tricarbonitrile?
The InChIKey is SNYJQPDEMHKFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6/c1-18(2)10-19(3,4)16-13(18)5-14-12(9-23-25-14)17(16)24-15(8-22)11(6-20)7-21/h5,9,24H,10H2,1-4H3,(H,23,25).
What are the key properties of 2-[(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)amino]ethene-1,1,2-tricarbonitrile?
2-[(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)amino]ethene-1,1,2-tricarbonitrile has a molecular weight of 330.40 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)amino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168610061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).