(E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

C18H23N3O2 — CID 39972137

IUPAC(E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCOc1ccc(CN(C)C(=O)/C=C/c2c(C)nn(C)c2C)cc1
InChIInChI=1S/C18H23N3O2/c1-13-17(14(2)21(4)19-13)10-11-18(22)20(3)12-15-6-8-16(23-5)9-7-15/h6-11H,12H2,1-5H3/b11-10+
InChIKeyGPPORGYFNNQOKO-ZHACJKMWSA-N
MW313.40 g/mol
LogP2.72
Rot. Bonds5

About (E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

(E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 39972137) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
PubChem CID39972137
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCOc1ccc(CN(C)C(=O)/C=C/c2c(C)nn(C)c2C)cc1
InChIInChI=1S/C18H23N3O2/c1-13-17(14(2)21(4)19-13)10-11-18(22)20(3)12-15-6-8-16(23-5)9-7-15/h6-11H,12H2,1-5H3/b11-10+
InChIKeyGPPORGYFNNQOKO-ZHACJKMWSA-N
XLogP2.72
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.72
H-Bond Donors ≤ 50
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-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 32912882
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 29219576
N-[(4-methoxyphenyl)methyl]-N-methyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 30749972
(E)-3-(5-bromothiophen-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 51155113
(E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 39972247
(E)-3-(2,3-dichlorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 39972101
(E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 7958598
(E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 19458393
(E)-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 9168429
N-benzyl-3-(2,6-dimethoxyphenyl)-N-methylprop-2-enamide
CID 5037434
3-(4-methoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 115580267
(3-fluoro-4-methoxyphenyl)methyl (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792679

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (CID 39972137) is (E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is COc1ccc(CN(C)C(=O)/C=C/c2c(C)nn(C)c2C)cc1.
What is the InChIKey of (E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is GPPORGYFNNQOKO-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-13-17(14(2)21(4)19-13)10-11-18(22)20(3)12-15-6-8-16(23-5)9-7-15/h6-11H,12H2,1-5H3/b11-10+.
What are the key properties of (E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
(E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 313.40 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 39972137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).