(E)-N-benzyl-N-(2-methoxyethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide

C27H26N4O2 — CID 46555018

IUPAC(E)-N-benzyl-N-(2-methoxyethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
SMILESCOCCN(Cc1ccccc1)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C27H26N4O2/c1-33-18-17-30(20-22-9-4-2-5-10-22)26(32)15-14-24-21-31(25-12-6-3-7-13-25)29-27(24)23-11-8-16-28-19-23/h2-16,19,21H,17-18,20H2,1H3/b15-14+
InChIKeyOJKAJCUKCIULNT-CCEZHUSRSA-N
MW438.53 g/mol
LogP4.62
Rot. Bonds9

About (E)-N-benzyl-N-(2-methoxyethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide

(E)-N-benzyl-N-(2-methoxyethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 46555018) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is (E)-N-benzyl-N-(2-methoxyethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-N-(2-methoxyethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
PubChem CID46555018
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name(E)-N-benzyl-N-(2-methoxyethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
SMILESCOCCN(Cc1ccccc1)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C27H26N4O2/c1-33-18-17-30(20-22-9-4-2-5-10-22)26(32)15-14-24-21-31(25-12-6-3-7-13-25)29-27(24)23-11-8-16-28-19-23/h2-16,19,21H,17-18,20H2,1H3/b15-14+
InChIKeyOJKAJCUKCIULNT-CCEZHUSRSA-N
XLogP4.62
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.62
H-Bond Donors ≤ 50
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-butyl-N-ethyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 35744788
3-(1,3-diphenylpyrazol-4-yl)-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78770992
(E)-N-(3-methoxypropyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 35742758
N-cyclohexyl-N-methyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 4784426
1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 2876111
(E)-N'-methyl-N'-phenyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enehydrazide
CID 9479636
(E)-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 86883149
(E)-N-tert-butyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 78777734
(3-nitrophenyl)methyl (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
CID 2398087
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854158
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-pyridin-3-ylprop-2-enamide
CID 26592504
N,N-diethyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1340732

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-N-(2-methoxyethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-N-(2-methoxyethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide (CID 46555018) is (E)-N-benzyl-N-(2-methoxyethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-N-(2-methoxyethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-N-(2-methoxyethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide is COCCN(Cc1ccccc1)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1.
What is the InChIKey of (E)-N-benzyl-N-(2-methoxyethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The InChIKey is OJKAJCUKCIULNT-CCEZHUSRSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-33-18-17-30(20-22-9-4-2-5-10-22)26(32)15-14-24-21-31(25-12-6-3-7-13-25)29-27(24)23-11-8-16-28-19-23/h2-16,19,21H,17-18,20H2,1H3/b15-14+.
What are the key properties of (E)-N-benzyl-N-(2-methoxyethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
(E)-N-benzyl-N-(2-methoxyethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 438.53 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-N-(2-methoxyethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 46555018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).