2-cyano-N-(3-methoxypropyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

C24H24N4O2 — CID 4082942

IUPAC2-cyano-N-(3-methoxypropyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCOCCCNC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C24H24N4O2/c1-18-9-11-19(12-10-18)23-21(17-28(27-23)22-7-4-3-5-8-22)15-20(16-25)24(29)26-13-6-14-30-2/h3-5,7-12,15,17H,6,13-14H2,1-2H3,(H,26,29)
InChIKeyPZHNIKHAQJSTQU-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.91
Rot. Bonds8

About 2-cyano-N-(3-methoxypropyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

2-cyano-N-(3-methoxypropyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 4082942) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-cyano-N-(3-methoxypropyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(3-methoxypropyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
PubChem CID4082942
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name2-cyano-N-(3-methoxypropyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCOCCCNC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C24H24N4O2/c1-18-9-11-19(12-10-18)23-21(17-28(27-23)22-7-4-3-5-8-22)15-20(16-25)24(29)26-13-6-14-30-2/h3-5,7-12,15,17H,6,13-14H2,1-2H3,(H,26,29)
InChIKeyPZHNIKHAQJSTQU-UHFFFAOYSA-N
XLogP3.91
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 2414869
(Z)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 18806288
(Z)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 22529236
2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 3265636
2-methoxyethyl (E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7948248
(E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 6182348
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 17384833
2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 4701016
(E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(1-phenylethyl)prop-2-enamide
CID 6166638
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 34055635
(Z)-2-cyano-N-(3-methoxypropyl)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
CID 47495568
(Z)-2-cyano-N-(3-methoxypropyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
CID 18818272

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3-methoxypropyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of 2-cyano-N-(3-methoxypropyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 4082942) is 2-cyano-N-(3-methoxypropyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(3-methoxypropyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-(3-methoxypropyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is COCCCNC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccc(C)cc1.
What is the InChIKey of 2-cyano-N-(3-methoxypropyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The InChIKey is PZHNIKHAQJSTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-18-9-11-19(12-10-18)23-21(17-28(27-23)22-7-4-3-5-8-22)15-20(16-25)24(29)26-13-6-14-30-2/h3-5,7-12,15,17H,6,13-14H2,1-2H3,(H,26,29).
What are the key properties of 2-cyano-N-(3-methoxypropyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
2-cyano-N-(3-methoxypropyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 400.48 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3-methoxypropyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 4082942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).