4-isocyano-3-isoquinolin-4-yl-1-(1-propan-2-ylpyrazol-4-yl)imidazolidin-2-one

C19H18N6O — CID 177078147

IUPAC4-isocyano-3-isoquinolin-4-yl-1-(1-propan-2-ylpyrazol-4-yl)imidazolidin-2-one
SMILES[C-]#[N+]C1CN(c2cnn(C(C)C)c2)C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C19H18N6O/c1-13(2)24-11-15(9-22-24)23-12-18(20-3)25(19(23)26)17-10-21-8-14-6-4-5-7-16(14)17/h4-11,13,18H,12H2,1-2H3
InChIKeyCONQCWVJMYRYRC-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.70
Rot. Bonds3

About 4-isocyano-3-isoquinolin-4-yl-1-(1-propan-2-ylpyrazol-4-yl)imidazolidin-2-one

4-isocyano-3-isoquinolin-4-yl-1-(1-propan-2-ylpyrazol-4-yl)imidazolidin-2-one (PubChem CID 177078147) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-isocyano-3-isoquinolin-4-yl-1-(1-propan-2-ylpyrazol-4-yl)imidazolidin-2-one.

Molecular Properties

Compound Name4-isocyano-3-isoquinolin-4-yl-1-(1-propan-2-ylpyrazol-4-yl)imidazolidin-2-one
PubChem CID177078147
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name4-isocyano-3-isoquinolin-4-yl-1-(1-propan-2-ylpyrazol-4-yl)imidazolidin-2-one
SMILES[C-]#[N+]C1CN(c2cnn(C(C)C)c2)C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C19H18N6O/c1-13(2)24-11-15(9-22-24)23-12-18(20-3)25(19(23)26)17-10-21-8-14-6-4-5-7-16(14)17/h4-11,13,18H,12H2,1-2H3
InChIKeyCONQCWVJMYRYRC-UHFFFAOYSA-N
XLogP3.70
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-1-[6-(difluoromethyl)-3-pyridinyl]-4-isocyano-3-isoquinolin-4-ylimidazolidin-2-one
CID 177078068
4-isocyano-3-isoquinolin-4-yl-1-(3-propan-2-ylcyclobutyl)imidazolidin-2-one
CID 177078098
(4R)-3-isoquinolin-4-yl-2-oxo-1-(6-propan-2-yl-3-pyridinyl)imidazolidine-4-carbonitrile
CID 166486543
(4S)-3-isoquinolin-4-yl-1-(1-methyl-2-oxo-4-pyridinyl)-2-oxoimidazolidine-4-carbonitrile
CID 166486331
3-isoquinolin-4-yl-1-(2-methyl-4-pyridinyl)-2-oxoimidazolidine-4-carbonitrile
CID 166486707
(4S)-3-isoquinolin-4-yl-1-(2-methoxy-4-pyridinyl)-2-oxoimidazolidine-4-carbonitrile
CID 166486455
(4S)-3-isoquinolin-4-yl-2-oxo-1-(3-propan-2-ylcyclobutyl)imidazolidine-4-carbonitrile
CID 166486501
1-(4-cyano-3-fluorophenyl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
CID 166486338
(4S)-3-isoquinolin-4-yl-2-oxo-1-[6-(trifluoromethyl)pyridazin-4-yl]imidazolidine-4-carbonitrile
CID 166486463
(4R)-1-(2-cyano-5-methylphenyl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
CID 166486690
1-(5-chloro-2-pyridinyl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
CID 166486738
(4S)-1-(5-chloro-3-methyl-2-pyridinyl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
CID 166486683

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-3-isoquinolin-4-yl-1-(1-propan-2-ylpyrazol-4-yl)imidazolidin-2-one?
The IUPAC name of 4-isocyano-3-isoquinolin-4-yl-1-(1-propan-2-ylpyrazol-4-yl)imidazolidin-2-one (CID 177078147) is 4-isocyano-3-isoquinolin-4-yl-1-(1-propan-2-ylpyrazol-4-yl)imidazolidin-2-one.
What is the SMILES notation for 4-isocyano-3-isoquinolin-4-yl-1-(1-propan-2-ylpyrazol-4-yl)imidazolidin-2-one?
The canonical SMILES for 4-isocyano-3-isoquinolin-4-yl-1-(1-propan-2-ylpyrazol-4-yl)imidazolidin-2-one is [C-]#[N+]C1CN(c2cnn(C(C)C)c2)C(=O)N1c1cncc2ccccc12.
What is the InChIKey of 4-isocyano-3-isoquinolin-4-yl-1-(1-propan-2-ylpyrazol-4-yl)imidazolidin-2-one?
The InChIKey is CONQCWVJMYRYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O/c1-13(2)24-11-15(9-22-24)23-12-18(20-3)25(19(23)26)17-10-21-8-14-6-4-5-7-16(14)17/h4-11,13,18H,12H2,1-2H3.
What are the key properties of 4-isocyano-3-isoquinolin-4-yl-1-(1-propan-2-ylpyrazol-4-yl)imidazolidin-2-one?
4-isocyano-3-isoquinolin-4-yl-1-(1-propan-2-ylpyrazol-4-yl)imidazolidin-2-one has a molecular weight of 346.39 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-3-isoquinolin-4-yl-1-(1-propan-2-ylpyrazol-4-yl)imidazolidin-2-one is sourced from PubChem (CID 177078147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).