(E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide

C22H22N4O2 — CID 51230206

IUPAC(E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cnn(-c3ccccc3)c2)cc1
InChIInChI=1S/C22H22N4O2/c1-17-8-11-19(12-9-17)24-21(27)16-25(2)22(28)13-10-18-14-23-26(15-18)20-6-4-3-5-7-20/h3-15H,16H2,1-2H3,(H,24,27)/b13-10+
InChIKeyONVPBBBCOWXCSE-JLHYYAGUSA-N
MW374.44 g/mol
LogP3.29
Rot. Bonds6

About (E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide

(E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 51230206) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is (E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID51230206
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name(E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cnn(-c3ccccc3)c2)cc1
InChIInChI=1S/C22H22N4O2/c1-17-8-11-19(12-9-17)24-21(27)16-25(2)22(28)13-10-18-14-23-26(15-18)20-6-4-3-5-7-20/h3-15H,16H2,1-2H3,(H,24,27)/b13-10+
InChIKeyONVPBBBCOWXCSE-JLHYYAGUSA-N
XLogP3.29
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.29
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)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9089683
(E)-3-(4-fluorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 2127655
N-(4-methylphenyl)-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]acetamide
CID 17416540
(E)-3-(3,4-dichlorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 9494338
(E)-N-(2-anilino-2-oxoethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 46425147
(E)-N-[2-(4-bromoanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 55878754
(E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 55414593
ethyl (E)-3-[4-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate
CID 27902755
(E)-N-(1-hydroxypropan-2-yl)-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 109388413
(E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9088983
(E)-3-(1-phenylpyrazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217328
N-(4-fluorophenyl)-2-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 27164737

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide (CID 51230206) is (E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide is Cc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cnn(-c3ccccc3)c2)cc1.
What is the InChIKey of (E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is ONVPBBBCOWXCSE-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-17-8-11-19(12-9-17)24-21(27)16-25(2)22(28)13-10-18-14-23-26(15-18)20-6-4-3-5-7-20/h3-15H,16H2,1-2H3,(H,24,27)/b13-10+.
What are the key properties of (E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 374.44 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 51230206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).