(E)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(4-ethoxyphenyl)prop-2-enamide

C22H23N3O2 — CID 18227803

IUPAC(E)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C22H23N3O2/c1-4-27-20-13-10-18(11-14-20)12-15-21(26)23-22-16(2)24-25(17(22)3)19-8-6-5-7-9-19/h5-15H,4H2,1-3H3,(H,23,26)/b15-12+
InChIKeyVABUYGXXLXEZQP-NTCAYCPXSA-N
MW361.45 g/mol
LogP4.54
Rot. Bonds6

About (E)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(4-ethoxyphenyl)prop-2-enamide

(E)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 18227803) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is (E)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(4-ethoxyphenyl)prop-2-enamide
PubChem CID18227803
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name(E)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C22H23N3O2/c1-4-27-20-13-10-18(11-14-20)12-15-21(26)23-22-16(2)24-25(17(22)3)19-8-6-5-7-9-19/h5-15H,4H2,1-3H3,(H,23,26)/b15-12+
InChIKeyVABUYGXXLXEZQP-NTCAYCPXSA-N
XLogP4.54
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 16575272
(E)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 16575221
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860706
(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1299885
2-(4-tert-butylphenoxy)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 24543226
(E)-N-(2-chlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 805515
(E)-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-phenylprop-2-enamide
CID 1370083
(E)-N-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 805674
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 26086243
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 71953349
(E)-3-(4-ethoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 804776
(E)-3-(4-ethoxyphenyl)-N-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 38691544

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(4-ethoxyphenyl)prop-2-enamide (CID 18227803) is (E)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(/C=C/C(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1.
What is the InChIKey of (E)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(4-ethoxyphenyl)prop-2-enamide?
The InChIKey is VABUYGXXLXEZQP-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-4-27-20-13-10-18(11-14-20)12-15-21(26)23-22-16(2)24-25(17(22)3)19-8-6-5-7-9-19/h5-15H,4H2,1-3H3,(H,23,26)/b15-12+.
What are the key properties of (E)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(4-ethoxyphenyl)prop-2-enamide?
(E)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 361.45 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 18227803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).