3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile

C22H17ClN4O2 — CID 31323430

IUPAC3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile
SMILESCOc1ccc(-c2nn(CCC#N)cc2/C=C2/C(=O)Nc3cc(Cl)ccc32)cc1
InChIInChI=1S/C22H17ClN4O2/c1-29-17-6-3-14(4-7-17)21-15(13-27(26-21)10-2-9-24)11-19-18-8-5-16(23)12-20(18)25-22(19)28/h3-8,11-13H,2,10H2,1H3,(H,25,28)/b19-11+
InChIKeyUSTAREFBNKSWDP-YBFXNURJSA-N
MW404.86 g/mol
LogP4.62
Rot. Bonds5

About 3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile

3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile (PubChem CID 31323430) has the molecular formula C22H17ClN4O2 and a molecular weight of 404.86 g/mol. Its IUPAC name is 3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile
PubChem CID31323430
Molecular FormulaC22H17ClN4O2
Molecular Weight404.86 g/mol
Exact Mass404.10
IUPAC Name3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile
SMILESCOc1ccc(-c2nn(CCC#N)cc2/C=C2/C(=O)Nc3cc(Cl)ccc32)cc1
InChIInChI=1S/C22H17ClN4O2/c1-29-17-6-3-14(4-7-17)21-15(13-27(26-21)10-2-9-24)11-19-18-8-5-16(23)12-20(18)25-22(19)28/h3-8,11-13H,2,10H2,1H3,(H,25,28)/b19-11+
InChIKeyUSTAREFBNKSWDP-YBFXNURJSA-N
XLogP4.62
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 66632701
3-[3-(4-bromophenyl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile
CID 2319259
6-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 4809559
(E)-2-cyano-3-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid
CID 2512413
(3Z)-3-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-6-chloro-1H-indol-2-one
CID 2161039
(3E)-6-chloro-3-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one
CID 6276779
3-[4-[(1,3-dioxoinden-2-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 8855126
(5E)-5-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17370411
5-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4509240
3-[(5-bromo-2-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one
CID 5012571
3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid
CID 6488245
3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide
CID 3504376

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile (CID 31323430) is 3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile is COc1ccc(-c2nn(CCC#N)cc2/C=C2/C(=O)Nc3cc(Cl)ccc32)cc1.
What is the InChIKey of 3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile?
The InChIKey is USTAREFBNKSWDP-YBFXNURJSA-N. The full InChI is InChI=1S/C22H17ClN4O2/c1-29-17-6-3-14(4-7-17)21-15(13-27(26-21)10-2-9-24)11-19-18-8-5-16(23)12-20(18)25-22(19)28/h3-8,11-13H,2,10H2,1H3,(H,25,28)/b19-11+.
What are the key properties of 3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile?
3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile has a molecular weight of 404.86 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 31323430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).