3-(1,3-diphenylpyrazol-4-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile

C28H20N4O — CID 4257613

IUPAC3-(1,3-diphenylpyrazol-4-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
SMILESCc1[nH]c2ccccc2c1C(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H20N4O/c1-19-26(24-14-8-9-15-25(24)30-19)28(33)21(17-29)16-22-18-32(23-12-6-3-7-13-23)31-27(22)20-10-4-2-5-11-20/h2-16,18,30H,1H3
InChIKeyZQRDBFPRZBBSCK-UHFFFAOYSA-N
MW428.50 g/mol
LogP6.12
Rot. Bonds5

About 3-(1,3-diphenylpyrazol-4-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile

3-(1,3-diphenylpyrazol-4-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile (PubChem CID 4257613) has the molecular formula C28H20N4O and a molecular weight of 428.50 g/mol. Its IUPAC name is 3-(1,3-diphenylpyrazol-4-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(1,3-diphenylpyrazol-4-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
PubChem CID4257613
Molecular FormulaC28H20N4O
Molecular Weight428.50 g/mol
Exact Mass428.16
IUPAC Name3-(1,3-diphenylpyrazol-4-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
SMILESCc1[nH]c2ccccc2c1C(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H20N4O/c1-19-26(24-14-8-9-15-25(24)30-19)28(33)21(17-29)16-22-18-32(23-12-6-3-7-13-23)31-27(22)20-10-4-2-5-11-20/h2-16,18,30H,1H3
InChIKeyZQRDBFPRZBBSCK-UHFFFAOYSA-N
XLogP6.12
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.50
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688371
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688370
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
CID 2345073
(Z)-3-(2-chlorophenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 74766169
(E)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 877281
(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide
CID 17384864
(E)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonylprop-2-enenitrile
CID 8828373
2-(2-methyl-1H-indole-3-carbonyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 3884796
(E)-2-(2-methyl-1H-indole-3-carbonyl)-3-naphthalen-2-ylprop-2-enenitrile
CID 7912469
2-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile
CID 3727889
(Z)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 2345559
(E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(1-phenylethyl)prop-2-enamide
CID 6166638

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-diphenylpyrazol-4-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?
The IUPAC name of 3-(1,3-diphenylpyrazol-4-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile (CID 4257613) is 3-(1,3-diphenylpyrazol-4-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile.
What is the SMILES notation for 3-(1,3-diphenylpyrazol-4-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?
The canonical SMILES for 3-(1,3-diphenylpyrazol-4-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile is Cc1[nH]c2ccccc2c1C(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 3-(1,3-diphenylpyrazol-4-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?
The InChIKey is ZQRDBFPRZBBSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4O/c1-19-26(24-14-8-9-15-25(24)30-19)28(33)21(17-29)16-22-18-32(23-12-6-3-7-13-23)31-27(22)20-10-4-2-5-11-20/h2-16,18,30H,1H3.
What are the key properties of 3-(1,3-diphenylpyrazol-4-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?
3-(1,3-diphenylpyrazol-4-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile has a molecular weight of 428.50 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-diphenylpyrazol-4-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 4257613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).