5-[4-[(3-cyanophenyl)methylamino]phenyl]-2-(cyclopropylmethyl)-3-oxopyridazine-4-carbonitrile

C23H19N5O — CID 91800687

IUPAC5-[4-[(3-cyanophenyl)methylamino]phenyl]-2-(cyclopropylmethyl)-3-oxopyridazine-4-carbonitrile
SMILESN#Cc1cccc(CNc2ccc(-c3cnn(CC4CC4)c(=O)c3C#N)cc2)c1
InChIInChI=1S/C23H19N5O/c24-11-17-2-1-3-18(10-17)13-26-20-8-6-19(7-9-20)22-14-27-28(15-16-4-5-16)23(29)21(22)12-25/h1-3,6-10,14,16,26H,4-5,13,15H2
InChIKeyXOVYWPJBDXCSDT-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.68
Rot. Bonds6

About 5-[4-[(3-cyanophenyl)methylamino]phenyl]-2-(cyclopropylmethyl)-3-oxopyridazine-4-carbonitrile

5-[4-[(3-cyanophenyl)methylamino]phenyl]-2-(cyclopropylmethyl)-3-oxopyridazine-4-carbonitrile (PubChem CID 91800687) has the molecular formula C23H19N5O and a molecular weight of 381.44 g/mol. Its IUPAC name is 5-[4-[(3-cyanophenyl)methylamino]phenyl]-2-(cyclopropylmethyl)-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name5-[4-[(3-cyanophenyl)methylamino]phenyl]-2-(cyclopropylmethyl)-3-oxopyridazine-4-carbonitrile
PubChem CID91800687
Molecular FormulaC23H19N5O
Molecular Weight381.44 g/mol
Exact Mass381.16
IUPAC Name5-[4-[(3-cyanophenyl)methylamino]phenyl]-2-(cyclopropylmethyl)-3-oxopyridazine-4-carbonitrile
SMILESN#Cc1cccc(CNc2ccc(-c3cnn(CC4CC4)c(=O)c3C#N)cc2)c1
InChIInChI=1S/C23H19N5O/c24-11-17-2-1-3-18(10-17)13-26-20-8-6-19(7-9-20)22-14-27-28(15-16-4-5-16)23(29)21(22)12-25/h1-3,6-10,14,16,26H,4-5,13,15H2
InChIKeyXOVYWPJBDXCSDT-UHFFFAOYSA-N
XLogP3.68
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-Anilino-5-(2-benzylidenecarbohydrazonoyl)-2-oxo-1,2-dihydro-3-pyridinecarbonitrile
CID 135517061
(E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 57403031
5-(4-Cyanoanilino)-1-ethyl-3-(4-fluorophenyl)-6-oxopyridazine-4-carbonitrile
CID 11152576
5-(4-Cyanoanilino)-1-ethyl-3-(3-fluorophenyl)-6-oxopyridazine-4-carbonitrile
CID 11371806
N-[4-[(3-cyano-5-fluorophenyl)methyl]phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 165156982
4-[3-[3-(4,4-Difluorocyclohexen-1-yl)-6-oxopyridazin-1-yl]prop-1-en-2-ylamino]benzonitrile
CID 166648163
N-[(1R)-1-(3-cyano-2-fluorophenyl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 167473612
N-[(5-amino-3-cyano-2-fluorophenyl)methyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 169657062
1-({(1E)-[4-(dimethylamino)phenyl]methylene}amino)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
CID 6861451
2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(1,1-difluoroethyl)phenyl]propanamide
CID 159216012
4-anilino-5-[(benzylidenehydrazinylidene)methyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 1736418
N-[4-(3-{2-[4-(acetylamino)benzylidene]hydrazino}-2-cyano-3-oxo-1-propen-1-yl)phenyl]acetamide
CID 5339725

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-cyanophenyl)methylamino]phenyl]-2-(cyclopropylmethyl)-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 5-[4-[(3-cyanophenyl)methylamino]phenyl]-2-(cyclopropylmethyl)-3-oxopyridazine-4-carbonitrile (CID 91800687) is 5-[4-[(3-cyanophenyl)methylamino]phenyl]-2-(cyclopropylmethyl)-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 5-[4-[(3-cyanophenyl)methylamino]phenyl]-2-(cyclopropylmethyl)-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 5-[4-[(3-cyanophenyl)methylamino]phenyl]-2-(cyclopropylmethyl)-3-oxopyridazine-4-carbonitrile is N#Cc1cccc(CNc2ccc(-c3cnn(CC4CC4)c(=O)c3C#N)cc2)c1.
What is the InChIKey of 5-[4-[(3-cyanophenyl)methylamino]phenyl]-2-(cyclopropylmethyl)-3-oxopyridazine-4-carbonitrile?
The InChIKey is XOVYWPJBDXCSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O/c24-11-17-2-1-3-18(10-17)13-26-20-8-6-19(7-9-20)22-14-27-28(15-16-4-5-16)23(29)21(22)12-25/h1-3,6-10,14,16,26H,4-5,13,15H2.
What are the key properties of 5-[4-[(3-cyanophenyl)methylamino]phenyl]-2-(cyclopropylmethyl)-3-oxopyridazine-4-carbonitrile?
5-[4-[(3-cyanophenyl)methylamino]phenyl]-2-(cyclopropylmethyl)-3-oxopyridazine-4-carbonitrile has a molecular weight of 381.44 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-cyanophenyl)methylamino]phenyl]-2-(cyclopropylmethyl)-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 91800687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).