3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

C21H13Cl2N5O — CID 135488659

IUPAC3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESCc1nn(-c2ccccc2)c(Cl)c1C=C(C#N)c1nc2ccc(Cl)cc2c(=O)[nH]1
InChIInChI=1S/C21H13Cl2N5O/c1-12-16(19(23)28(27-12)15-5-3-2-4-6-15)9-13(11-24)20-25-18-8-7-14(22)10-17(18)21(29)26-20/h2-10H,1H3,(H,25,26,29)
InChIKeyRNNSOWFRFSSPJJ-UHFFFAOYSA-N
MW422.28 g/mol
LogP4.79
Rot. Bonds3

About 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (PubChem CID 135488659) has the molecular formula C21H13Cl2N5O and a molecular weight of 422.28 g/mol. Its IUPAC name is 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
PubChem CID135488659
Molecular FormulaC21H13Cl2N5O
Molecular Weight422.28 g/mol
Exact Mass421.05
IUPAC Name3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESCc1nn(-c2ccccc2)c(Cl)c1C=C(C#N)c1nc2ccc(Cl)cc2c(=O)[nH]1
InChIInChI=1S/C21H13Cl2N5O/c1-12-16(19(23)28(27-12)15-5-3-2-4-6-15)9-13(11-24)20-25-18-8-7-14(22)10-17(18)21(29)26-20/h2-10H,1H3,(H,25,26,29)
InChIKeyRNNSOWFRFSSPJJ-UHFFFAOYSA-N
XLogP4.79
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 54.79
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-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 135448620
(E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 135782646
(E)-3-(2,5-dichlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135651687
(E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135468676
2-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile
CID 2635616
3-(2-chloro-6-fluorophenyl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135456239
(E)-3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18276617
3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile
CID 4056061
2-(1,3-benzothiazol-2-yl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile
CID 2789981
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile
CID 47005650
(E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile
CID 135782554
(Z)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5-chlorothiophen-2-yl)prop-2-enenitrile
CID 137269797

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (CID 135488659) is 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is Cc1nn(-c2ccccc2)c(Cl)c1C=C(C#N)c1nc2ccc(Cl)cc2c(=O)[nH]1.
What is the InChIKey of 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The InChIKey is RNNSOWFRFSSPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N5O/c1-12-16(19(23)28(27-12)15-5-3-2-4-6-15)9-13(11-24)20-25-18-8-7-14(22)10-17(18)21(29)26-20/h2-10H,1H3,(H,25,26,29).
What are the key properties of 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile has a molecular weight of 422.28 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135488659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).