2-[4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-ethylacetamide

C28H33N5O2 — CID 98715989

IUPAC2-[4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCCN(C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)CC1
InChIInChI=1S/C28H33N5O2/c1-2-29-26(34)22-31-16-9-17-32(19-18-31)27(35)15-14-25-21-33(20-23-10-5-3-6-11-23)30-28(25)24-12-7-4-8-13-24/h3-8,10-15,21H,2,9,16-20,22H2,1H3,(H,29,34)/b15-14+
InChIKeyVGKZUYORSUIPRI-CCEZHUSRSA-N
MW471.61 g/mol
LogP3.28
Rot. Bonds8

About 2-[4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-ethylacetamide

2-[4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-ethylacetamide (PubChem CID 98715989) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 2-[4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-ethylacetamide
PubChem CID98715989
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name2-[4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCCN(C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)CC1
InChIInChI=1S/C28H33N5O2/c1-2-29-26(34)22-31-16-9-17-32(19-18-31)27(35)15-14-25-21-33(20-23-10-5-3-6-11-23)30-28(25)24-12-7-4-8-13-24/h3-8,10-15,21H,2,9,16-20,22H2,1H3,(H,29,34)/b15-14+
InChIKeyVGKZUYORSUIPRI-CCEZHUSRSA-N
XLogP3.28
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-ethylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(azetidin-1-yl)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-en-1-one
CID 17460729
4-[3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
CID 72687244
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489284
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 55466452
(E)-N-[2-(ethylamino)-2-oxoethyl]-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enamide
CID 9489312
2-[4-[1-benzyl-3-(4-chlorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-ethylacetamide
CID 36521915
4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 33007832
(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)prop-2-en-1-one
CID 56570904
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-1-(2,6-dimethylmorpholin-4-yl)prop-2-en-1-one
CID 43018223
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enamide
CID 72688847
4-[(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoyl]morpholine-2-carboxamide
CID 60607220
ethyl 4-[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 46798575

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-ethylacetamide?
The IUPAC name of 2-[4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-ethylacetamide (CID 98715989) is 2-[4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-ethylacetamide?
The canonical SMILES for 2-[4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-ethylacetamide is CCNC(=O)CN1CCCN(C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)CC1.
What is the InChIKey of 2-[4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-ethylacetamide?
The InChIKey is VGKZUYORSUIPRI-CCEZHUSRSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-2-29-26(34)22-31-16-9-17-32(19-18-31)27(35)15-14-25-21-33(20-23-10-5-3-6-11-23)30-28(25)24-12-7-4-8-13-24/h3-8,10-15,21H,2,9,16-20,22H2,1H3,(H,29,34)/b15-14+.
What are the key properties of 2-[4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-ethylacetamide?
2-[4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-ethylacetamide has a molecular weight of 471.61 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-ethylacetamide is sourced from PubChem (CID 98715989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).