N-[3-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]-1-methylpyrazole-4-carboxamide

C23H19N5O2 — CID 162529344

IUPACN-[3-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]-1-methylpyrazole-4-carboxamide
SMILESC=C(C#N)CN1Cc2c(cccc2-c2cccc(NC(=O)c3cnn(C)c3)c2)C1=O
InChIInChI=1S/C23H19N5O2/c1-15(10-24)12-28-14-21-19(7-4-8-20(21)23(28)30)16-5-3-6-18(9-16)26-22(29)17-11-25-27(2)13-17/h3-9,11,13H,1,12,14H2,2H3,(H,26,29)
InChIKeyNUXBFYPSFZURKT-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.37
Rot. Bonds5

About N-[3-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]-1-methylpyrazole-4-carboxamide

N-[3-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]-1-methylpyrazole-4-carboxamide (PubChem CID 162529344) has the molecular formula C23H19N5O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is N-[3-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]-1-methylpyrazole-4-carboxamide
PubChem CID162529344
Molecular FormulaC23H19N5O2
Molecular Weight397.44 g/mol
Exact Mass397.15
IUPAC NameN-[3-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]-1-methylpyrazole-4-carboxamide
SMILESC=C(C#N)CN1Cc2c(cccc2-c2cccc(NC(=O)c3cnn(C)c3)c2)C1=O
InChIInChI=1S/C23H19N5O2/c1-15(10-24)12-28-14-21-19(7-4-8-20(21)23(28)30)16-5-3-6-18(9-16)26-22(29)17-11-25-27(2)13-17/h3-9,11,13H,1,12,14H2,2H3,(H,26,29)
InChIKeyNUXBFYPSFZURKT-UHFFFAOYSA-N
XLogP3.37
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[7-[4-(ethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162529212
tert-butyl 6-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate
CID 162529314
2-[[7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 167359929
N-[3-(dimethylamino)phenyl]-1-methylpyrazole-4-carboxamide
CID 110461785
3-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-methylbenzamide
CID 162529491
2-[[7-(1-amino-3-methylpyrazolo[3,4-c]pyridin-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 166913688
1-methyl-N-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide
CID 18146246
2-[[7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528681
2-[[7-(1H-indazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528484
1-methyl-N-(3-pyrrol-1-ylphenyl)pyrazole-4-carboxamide
CID 110471452
N-[3-(1-methylpyrazol-4-yl)phenyl]pyridine-4-carboxamide
CID 110482049
N-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]-4-methoxybenzamide
CID 162528955

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[3-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]-1-methylpyrazole-4-carboxamide (CID 162529344) is N-[3-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]-1-methylpyrazole-4-carboxamide is C=C(C#N)CN1Cc2c(cccc2-c2cccc(NC(=O)c3cnn(C)c3)c2)C1=O.
What is the InChIKey of N-[3-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is NUXBFYPSFZURKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2/c1-15(10-24)12-28-14-21-19(7-4-8-20(21)23(28)30)16-5-3-6-18(9-16)26-22(29)17-11-25-27(2)13-17/h3-9,11,13H,1,12,14H2,2H3,(H,26,29).
What are the key properties of N-[3-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]-1-methylpyrazole-4-carboxamide?
N-[3-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 397.44 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 162529344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).