(E)-3-(2-methoxy-5-methylphenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide

C21H21N3O2 — CID 46424056

IUPAC(E)-3-(2-methoxy-5-methylphenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide
SMILESCOc1ccc(C)cc1/C=C/C(=O)Nc1cccc(Cn2cccn2)c1
InChIInChI=1S/C21H21N3O2/c1-16-7-9-20(26-2)18(13-16)8-10-21(25)23-19-6-3-5-17(14-19)15-24-12-4-11-22-24/h3-14H,15H2,1-2H3,(H,23,25)/b10-8+
InChIKeyMPRADQXOOKUANO-CSKARUKUSA-N
MW347.42 g/mol
LogP3.90
Rot. Bonds6

About (E)-3-(2-methoxy-5-methylphenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide

(E)-3-(2-methoxy-5-methylphenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide (PubChem CID 46424056) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (E)-3-(2-methoxy-5-methylphenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methoxy-5-methylphenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide
PubChem CID46424056
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(E)-3-(2-methoxy-5-methylphenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide
SMILESCOc1ccc(C)cc1/C=C/C(=O)Nc1cccc(Cn2cccn2)c1
InChIInChI=1S/C21H21N3O2/c1-16-7-9-20(26-2)18(13-16)8-10-21(25)23-19-6-3-5-17(14-19)15-24-12-4-11-22-24/h3-14H,15H2,1-2H3,(H,23,25)/b10-8+
InChIKeyMPRADQXOOKUANO-CSKARUKUSA-N
XLogP3.90
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.90
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

3,5-dimethoxy-4-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 39695125
(E)-N-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 7668851
2-(2-methoxyphenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 39695127
(E)-3-(2-methoxy-5-methylphenyl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]prop-2-enamide
CID 134062957
1-(4-methoxy-3-methylphenyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 87035704
2-(2-methoxyethylamino)-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 79272205
1-(3,5-dimethylphenyl)-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea
CID 17284941
2-(4-methylphenoxy)-N-[3-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 46424038
2-methoxy-5-[[3-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzamide
CID 39331258
(E)-3-(2,3-dimethoxyphenyl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 16572112
(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 19336206
2-amino-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 43697313

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxy-5-methylphenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-methoxy-5-methylphenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide (CID 46424056) is (E)-3-(2-methoxy-5-methylphenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methoxy-5-methylphenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-methoxy-5-methylphenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide is COc1ccc(C)cc1/C=C/C(=O)Nc1cccc(Cn2cccn2)c1.
What is the InChIKey of (E)-3-(2-methoxy-5-methylphenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide?
The InChIKey is MPRADQXOOKUANO-CSKARUKUSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-16-7-9-20(26-2)18(13-16)8-10-21(25)23-19-6-3-5-17(14-19)15-24-12-4-11-22-24/h3-14H,15H2,1-2H3,(H,23,25)/b10-8+.
What are the key properties of (E)-3-(2-methoxy-5-methylphenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide?
(E)-3-(2-methoxy-5-methylphenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 347.42 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxy-5-methylphenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 46424056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).