1-methyl-3-[(1,2,3,3,6-pentamethyl-2H-indol-5-yl)diazenyl]pyrazole-4-carbonitrile

C18H22N6 — CID 20650588

IUPAC1-methyl-3-[(1,2,3,3,6-pentamethyl-2H-indol-5-yl)diazenyl]pyrazole-4-carbonitrile
SMILESCc1cc2c(cc1/N=N/c1nn(C)cc1C#N)C(C)(C)C(C)N2C
InChIInChI=1S/C18H22N6/c1-11-7-16-14(18(3,4)12(2)24(16)6)8-15(11)20-21-17-13(9-19)10-23(5)22-17/h7-8,10,12H,1-6H3/b21-20+
InChIKeySHSGXBKFPJINEX-QZQOTICOSA-N
MW322.42 g/mol
LogP4.13
Rot. Bonds2

About 1-methyl-3-[(1,2,3,3,6-pentamethyl-2H-indol-5-yl)diazenyl]pyrazole-4-carbonitrile

1-methyl-3-[(1,2,3,3,6-pentamethyl-2H-indol-5-yl)diazenyl]pyrazole-4-carbonitrile (PubChem CID 20650588) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 1-methyl-3-[(1,2,3,3,6-pentamethyl-2H-indol-5-yl)diazenyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-3-[(1,2,3,3,6-pentamethyl-2H-indol-5-yl)diazenyl]pyrazole-4-carbonitrile
PubChem CID20650588
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name1-methyl-3-[(1,2,3,3,6-pentamethyl-2H-indol-5-yl)diazenyl]pyrazole-4-carbonitrile
SMILESCc1cc2c(cc1/N=N/c1nn(C)cc1C#N)C(C)(C)C(C)N2C
InChIInChI=1S/C18H22N6/c1-11-7-16-14(18(3,4)12(2)24(16)6)8-15(11)20-21-17-13(9-19)10-23(5)22-17/h7-8,10,12H,1-6H3/b21-20+
InChIKeySHSGXBKFPJINEX-QZQOTICOSA-N
XLogP4.13
TPSA69.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(1,2,3,3,6-pentamethyl-2H-indol-5-yl)diazenyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-methyl-3-[(1,2,3,3,6-pentamethyl-2H-indol-5-yl)diazenyl]pyrazole-4-carbonitrile (CID 20650588) is 1-methyl-3-[(1,2,3,3,6-pentamethyl-2H-indol-5-yl)diazenyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-methyl-3-[(1,2,3,3,6-pentamethyl-2H-indol-5-yl)diazenyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-methyl-3-[(1,2,3,3,6-pentamethyl-2H-indol-5-yl)diazenyl]pyrazole-4-carbonitrile is Cc1cc2c(cc1/N=N/c1nn(C)cc1C#N)C(C)(C)C(C)N2C.
What is the InChIKey of 1-methyl-3-[(1,2,3,3,6-pentamethyl-2H-indol-5-yl)diazenyl]pyrazole-4-carbonitrile?
The InChIKey is SHSGXBKFPJINEX-QZQOTICOSA-N. The full InChI is InChI=1S/C18H22N6/c1-11-7-16-14(18(3,4)12(2)24(16)6)8-15(11)20-21-17-13(9-19)10-23(5)22-17/h7-8,10,12H,1-6H3/b21-20+.
What are the key properties of 1-methyl-3-[(1,2,3,3,6-pentamethyl-2H-indol-5-yl)diazenyl]pyrazole-4-carbonitrile?
1-methyl-3-[(1,2,3,3,6-pentamethyl-2H-indol-5-yl)diazenyl]pyrazole-4-carbonitrile has a molecular weight of 322.42 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(1,2,3,3,6-pentamethyl-2H-indol-5-yl)diazenyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 20650588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).