(E)-2-benzoyl-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enenitrile

C21H17N3O — CID 21381916

IUPAC(E)-2-benzoyl-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)C(=O)c2ccccc2)c(C)n1-c1cccnc1
InChIInChI=1S/C21H17N3O/c1-15-11-18(16(2)24(15)20-9-6-10-23-14-20)12-19(13-22)21(25)17-7-4-3-5-8-17/h3-12,14H,1-2H3/b19-12+
InChIKeyBKUKJELVATVHIO-XDHOZWIPSA-N
MW327.39 g/mol
LogP4.28
Rot. Bonds4

About (E)-2-benzoyl-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enenitrile

(E)-2-benzoyl-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enenitrile (PubChem CID 21381916) has the molecular formula C21H17N3O and a molecular weight of 327.39 g/mol. Its IUPAC name is (E)-2-benzoyl-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-benzoyl-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enenitrile
PubChem CID21381916
Molecular FormulaC21H17N3O
Molecular Weight327.39 g/mol
Exact Mass327.14
IUPAC Name(E)-2-benzoyl-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)C(=O)c2ccccc2)c(C)n1-c1cccnc1
InChIInChI=1S/C21H17N3O/c1-15-11-18(16(2)24(15)20-9-6-10-23-14-20)12-19(13-22)21(25)17-7-4-3-5-8-17/h3-12,14H,1-2H3/b19-12+
InChIKeyBKUKJELVATVHIO-XDHOZWIPSA-N
XLogP4.28
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 54.28
H-Bond Donors ≤ 50
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

(E)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 921356
(E)-2-benzoyl-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 21381997
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enamide
CID 7328527
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
CID 874046
(Z)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 1252409
2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 3302202
(E)-3-[1-(3-acetylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid
CID 92534719
ethyl 2-[[(E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 6282043
3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1352999
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 1206021
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoic acid
CID 4598035
(E)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126384231

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzoyl-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-benzoyl-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enenitrile (CID 21381916) is (E)-2-benzoyl-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-benzoyl-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-benzoyl-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enenitrile is Cc1cc(/C=C(\C#N)C(=O)c2ccccc2)c(C)n1-c1cccnc1.
What is the InChIKey of (E)-2-benzoyl-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enenitrile?
The InChIKey is BKUKJELVATVHIO-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H17N3O/c1-15-11-18(16(2)24(15)20-9-6-10-23-14-20)12-19(13-22)21(25)17-7-4-3-5-8-17/h3-12,14H,1-2H3/b19-12+.
What are the key properties of (E)-2-benzoyl-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enenitrile?
(E)-2-benzoyl-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enenitrile has a molecular weight of 327.39 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzoyl-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 21381916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).