(Z)-2-[[4-amino-7-(4-amino-3,5-dichlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile

C22H18Cl2N6O — CID 162528655

IUPAC(Z)-2-[[4-amino-7-(4-amino-3,5-dichlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile
SMILESCn1cc(/C=C(\C#N)CN2Cc3c(-c4cc(Cl)c(N)c(Cl)c4)ccc(N)c3C2=O)cn1
InChIInChI=1S/C22H18Cl2N6O/c1-29-9-13(8-28-29)4-12(7-25)10-30-11-16-15(2-3-19(26)20(16)22(30)31)14-5-17(23)21(27)18(24)6-14/h2-6,8-9H,10-11,26-27H2,1H3/b12-4+
InChIKeyCIULVXGNTPBVIC-UUILKARUSA-N
MW453.33 g/mol
LogP4.12
Rot. Bonds4

About (Z)-2-[[4-amino-7-(4-amino-3,5-dichlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile

(Z)-2-[[4-amino-7-(4-amino-3,5-dichlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile (PubChem CID 162528655) has the molecular formula C22H18Cl2N6O and a molecular weight of 453.33 g/mol. Its IUPAC name is (Z)-2-[[4-amino-7-(4-amino-3,5-dichlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[[4-amino-7-(4-amino-3,5-dichlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile
PubChem CID162528655
Molecular FormulaC22H18Cl2N6O
Molecular Weight453.33 g/mol
Exact Mass452.09
IUPAC Name(Z)-2-[[4-amino-7-(4-amino-3,5-dichlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile
SMILESCn1cc(/C=C(\C#N)CN2Cc3c(-c4cc(Cl)c(N)c(Cl)c4)ccc(N)c3C2=O)cn1
InChIInChI=1S/C22H18Cl2N6O/c1-29-9-13(8-28-29)4-12(7-25)10-30-11-16-15(2-3-19(26)20(16)22(30)31)14-5-17(23)21(27)18(24)6-14/h2-6,8-9H,10-11,26-27H2,1H3/b12-4+
InChIKeyCIULVXGNTPBVIC-UUILKARUSA-N
XLogP4.12
TPSA113.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.33
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-amino-3,5-dichlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-[[4-amino-7-(4-amino-3,5-dichlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile (CID 162528655) is (Z)-2-[[4-amino-7-(4-amino-3,5-dichlorophenyl)-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-(4-amino-3,5-dichlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[[4-amino-7-(4-amino-3,5-dichlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile is Cn1cc(/C=C(\C#N)CN2Cc3c(-c4cc(Cl)c(N)c(Cl)c4)ccc(N)c3C2=O)cn1.
What is the InChIKey of (Z)-2-[[4-amino-7-(4-amino-3,5-dichlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile?
The InChIKey is CIULVXGNTPBVIC-UUILKARUSA-N. The full InChI is InChI=1S/C22H18Cl2N6O/c1-29-9-13(8-28-29)4-12(7-25)10-30-11-16-15(2-3-19(26)20(16)22(30)31)14-5-17(23)21(27)18(24)6-14/h2-6,8-9H,10-11,26-27H2,1H3/b12-4+.
What are the key properties of (Z)-2-[[4-amino-7-(4-amino-3,5-dichlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile?
(Z)-2-[[4-amino-7-(4-amino-3,5-dichlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile has a molecular weight of 453.33 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[4-amino-7-(4-amino-3,5-dichlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 162528655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).