3-[4-[(1,3-dioxoinden-2-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile

C22H15N3O2 — CID 8855126

IUPAC3-[4-[(1,3-dioxoinden-2-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(C=C2C(=O)c3ccccc3C2=O)c(-c2ccccc2)n1
InChIInChI=1S/C22H15N3O2/c23-11-6-12-25-14-16(20(24-25)15-7-2-1-3-8-15)13-19-21(26)17-9-4-5-10-18(17)22(19)27/h1-5,7-10,13-14H,6,12H2
InChIKeyIULICTYOIQSTGO-UHFFFAOYSA-N
MW353.38 g/mol
LogP3.93
Rot. Bonds4

About 3-[4-[(1,3-dioxoinden-2-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile

3-[4-[(1,3-dioxoinden-2-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile (PubChem CID 8855126) has the molecular formula C22H15N3O2 and a molecular weight of 353.38 g/mol. Its IUPAC name is 3-[4-[(1,3-dioxoinden-2-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(1,3-dioxoinden-2-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile
PubChem CID8855126
Molecular FormulaC22H15N3O2
Molecular Weight353.38 g/mol
Exact Mass353.12
IUPAC Name3-[4-[(1,3-dioxoinden-2-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(C=C2C(=O)c3ccccc3C2=O)c(-c2ccccc2)n1
InChIInChI=1S/C22H15N3O2/c23-11-6-12-25-14-16(20(24-25)15-7-2-1-3-8-15)13-19-21(26)17-9-4-5-10-18(17)22(19)27/h1-5,7-10,13-14H,6,12H2
InChIKeyIULICTYOIQSTGO-UHFFFAOYSA-N
XLogP3.93
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 6368565
3-[3-(4-bromophenyl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile
CID 2319259
1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxylic acid
CID 2333905
3-[3-(2-bromophenyl)-4-formylpyrazol-1-yl]propanenitrile
CID 3610684
2-cyano-3-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enethioamide
CID 2900619
2-[(E)-2-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid
CID 9446895
3-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 8832954
N'-[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]-N-cyclopropyloxamide
CID 9352466
(E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]-N-cyclohexylprop-2-enamide
CID 8862067
3-[4-[(Z)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 9069321
3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile
CID 31323430
(4-methylphenyl)methyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate
CID 7755123

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1,3-dioxoinden-2-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[(1,3-dioxoinden-2-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile (CID 8855126) is 3-[4-[(1,3-dioxoinden-2-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[(1,3-dioxoinden-2-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[(1,3-dioxoinden-2-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile is N#CCCn1cc(C=C2C(=O)c3ccccc3C2=O)c(-c2ccccc2)n1.
What is the InChIKey of 3-[4-[(1,3-dioxoinden-2-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile?
The InChIKey is IULICTYOIQSTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O2/c23-11-6-12-25-14-16(20(24-25)15-7-2-1-3-8-15)13-19-21(26)17-9-4-5-10-18(17)22(19)27/h1-5,7-10,13-14H,6,12H2.
What are the key properties of 3-[4-[(1,3-dioxoinden-2-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile?
3-[4-[(1,3-dioxoinden-2-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile has a molecular weight of 353.38 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1,3-dioxoinden-2-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile is sourced from PubChem (CID 8855126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).