(Z)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile

C24H21N7O — CID 162529051

IUPAC(Z)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile
SMILESCn1cc(/C=C(\C#N)CN2Cc3c(-c4ccc5cnn(C)c5c4)ccc(N)c3C2=O)cn1
InChIInChI=1S/C24H21N7O/c1-29-12-16(10-27-29)7-15(9-25)13-31-14-20-19(5-6-21(26)23(20)24(31)32)17-3-4-18-11-28-30(2)22(18)8-17/h3-8,10-12H,13-14,26H2,1-2H3/b15-7+
InChIKeyWAXFYIZIBQZKID-VIZOYTHASA-N
MW423.48 g/mol
LogP3.12
Rot. Bonds4

About (Z)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile

(Z)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile (PubChem CID 162529051) has the molecular formula C24H21N7O and a molecular weight of 423.48 g/mol. Its IUPAC name is (Z)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile
PubChem CID162529051
Molecular FormulaC24H21N7O
Molecular Weight423.48 g/mol
Exact Mass423.18
IUPAC Name(Z)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile
SMILESCn1cc(/C=C(\C#N)CN2Cc3c(-c4ccc5cnn(C)c5c4)ccc(N)c3C2=O)cn1
InChIInChI=1S/C24H21N7O/c1-29-12-16(10-27-29)7-15(9-25)13-31-14-20-19(5-6-21(26)23(20)24(31)32)17-3-4-18-11-28-30(2)22(18)8-17/h3-8,10-12H,13-14,26H2,1-2H3/b15-7+
InChIKeyWAXFYIZIBQZKID-VIZOYTHASA-N
XLogP3.12
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile (CID 162529051) is (Z)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile is Cn1cc(/C=C(\C#N)CN2Cc3c(-c4ccc5cnn(C)c5c4)ccc(N)c3C2=O)cn1.
What is the InChIKey of (Z)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile?
The InChIKey is WAXFYIZIBQZKID-VIZOYTHASA-N. The full InChI is InChI=1S/C24H21N7O/c1-29-12-16(10-27-29)7-15(9-25)13-31-14-20-19(5-6-21(26)23(20)24(31)32)17-3-4-18-11-28-30(2)22(18)8-17/h3-8,10-12H,13-14,26H2,1-2H3/b15-7+.
What are the key properties of (Z)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile?
(Z)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile has a molecular weight of 423.48 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 162529051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).