(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide

C24H27N3O3 — CID 27331380

IUPAC(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)cc(OC)c1
InChIInChI=1S/C24H27N3O3/c1-17-23(18(2)27(26-17)16-19-8-6-5-7-9-19)15-25-24(28)11-10-20-12-21(29-3)14-22(13-20)30-4/h5-14H,15-16H2,1-4H3,(H,25,28)/b11-10+
InChIKeySMEMKTPTQDJWCW-ZHACJKMWSA-N
MW405.50 g/mol
LogP3.90
Rot. Bonds8

About (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide

(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide (PubChem CID 27331380) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
PubChem CID27331380
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)cc(OC)c1
InChIInChI=1S/C24H27N3O3/c1-17-23(18(2)27(26-17)16-19-8-6-5-7-9-19)15-25-24(28)11-10-20-12-21(29-3)14-22(13-20)30-4/h5-14H,15-16H2,1-4H3,(H,25,28)/b11-10+
InChIKeySMEMKTPTQDJWCW-ZHACJKMWSA-N
XLogP3.90
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 8943367
(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 8943973
(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide
CID 8943495
(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 8944016
(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 8944723
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-methoxyphenoxy)propanamide
CID 51326943
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(3-methoxy-4-methylphenyl)acetamide
CID 51278295
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 35437972
2-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;hydrochloride
CID 119273855
(E)-N-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 9079335
(E)-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-pyridin-3-ylprop-2-enamide
CID 48528185
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3,5-dimethoxybenzamide
CID 19335776

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide (CID 27331380) is (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)cc(OC)c1.
What is the InChIKey of (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide?
The InChIKey is SMEMKTPTQDJWCW-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-17-23(18(2)27(26-17)16-19-8-6-5-7-9-19)15-25-24(28)11-10-20-12-21(29-3)14-22(13-20)30-4/h5-14H,15-16H2,1-4H3,(H,25,28)/b11-10+.
What are the key properties of (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide?
(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide has a molecular weight of 405.50 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 27331380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).