N-(2-chloro-5-methoxyphenyl)-2-cyano-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

C17H17ClN4O2 — CID 3677871

IUPACN-(2-chloro-5-methoxyphenyl)-2-cyano-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCOc1ccc(Cl)c(NC(=O)C(C#N)=Cc2c(C)nn(C)c2C)c1
InChIInChI=1S/C17H17ClN4O2/c1-10-14(11(2)22(3)21-10)7-12(9-19)17(23)20-16-8-13(24-4)5-6-15(16)18/h5-8H,1-4H3,(H,20,23)
InChIKeyVWBUXZXOXANBSR-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.24
Rot. Bonds4

About N-(2-chloro-5-methoxyphenyl)-2-cyano-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

N-(2-chloro-5-methoxyphenyl)-2-cyano-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 3677871) has the molecular formula C17H17ClN4O2 and a molecular weight of 344.80 g/mol. Its IUPAC name is N-(2-chloro-5-methoxyphenyl)-2-cyano-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-chloro-5-methoxyphenyl)-2-cyano-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
PubChem CID3677871
Molecular FormulaC17H17ClN4O2
Molecular Weight344.80 g/mol
Exact Mass344.10
IUPAC NameN-(2-chloro-5-methoxyphenyl)-2-cyano-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCOc1ccc(Cl)c(NC(=O)C(C#N)=Cc2c(C)nn(C)c2C)c1
InChIInChI=1S/C17H17ClN4O2/c1-10-14(11(2)22(3)21-10)7-12(9-19)17(23)20-16-8-13(24-4)5-6-15(16)18/h5-8H,1-4H3,(H,20,23)
InChIKeyVWBUXZXOXANBSR-UHFFFAOYSA-N
XLogP3.24
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-chlorophenyl)-2-cyano-3-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]prop-2-enamide
CID 5226687
(Z)-2-cyano-3-(2,6-dichlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 99890209
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 7801439
(E)-N-(2-chlorophenyl)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enamide
CID 50858106
3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 3884810
N-(2,5-dimethoxyphenyl)-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 134061803
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 1356010
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[(4-methoxyphenyl)methylamino]prop-2-enamide
CID 108825437
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 6213837
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 92534730
(Z)-2-cyano-3-(2,6-dichloroanilino)-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 108850548
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,4-dimethoxyanilino)prop-2-enamide
CID 108824427

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-methoxyphenyl)-2-cyano-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of N-(2-chloro-5-methoxyphenyl)-2-cyano-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (CID 3677871) is N-(2-chloro-5-methoxyphenyl)-2-cyano-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for N-(2-chloro-5-methoxyphenyl)-2-cyano-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for N-(2-chloro-5-methoxyphenyl)-2-cyano-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is COc1ccc(Cl)c(NC(=O)C(C#N)=Cc2c(C)nn(C)c2C)c1.
What is the InChIKey of N-(2-chloro-5-methoxyphenyl)-2-cyano-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is VWBUXZXOXANBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2/c1-10-14(11(2)22(3)21-10)7-12(9-19)17(23)20-16-8-13(24-4)5-6-15(16)18/h5-8H,1-4H3,(H,20,23).
What are the key properties of N-(2-chloro-5-methoxyphenyl)-2-cyano-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
N-(2-chloro-5-methoxyphenyl)-2-cyano-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 344.80 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-methoxyphenyl)-2-cyano-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 3677871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).