(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide

C24H25N3O2 — CID 43016025

IUPAC(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1)NCC1CCCO1
InChIInChI=1S/C24H25N3O2/c28-23(25-16-22-12-7-15-29-22)14-13-21-18-27(17-19-8-3-1-4-9-19)26-24(21)20-10-5-2-6-11-20/h1-6,8-11,13-14,18,22H,7,12,15-17H2,(H,25,28)/b14-13+
InChIKeyUBZWRSUOTMDLMG-BUHFOSPRSA-N
MW387.48 g/mol
LogP3.91
Rot. Bonds7

About (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide

(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 43016025) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID43016025
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1)NCC1CCCO1
InChIInChI=1S/C24H25N3O2/c28-23(25-16-22-12-7-15-29-22)14-13-21-18-27(17-19-8-3-1-4-9-19)26-24(21)20-10-5-2-6-11-20/h1-6,8-11,13-14,18,22H,7,12,15-17H2,(H,25,28)/b14-13+
InChIKeyUBZWRSUOTMDLMG-BUHFOSPRSA-N
XLogP3.91
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.91
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

(E)-3-(1,3-diphenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 42992214
1-[(Z)-(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9410457
(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 2576244
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489284
N'-[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]oxolane-2-carbohydrazide
CID 60556403
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide
CID 56560630
3-[3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoylamino]-2,2-dimethylpropanamide
CID 76868399
3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]prop-2-enamide
CID 55966851
(E)-N-[2-(ethylamino)-2-oxoethyl]-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enamide
CID 9489312
1-benzyl-N-(oxolan-2-ylmethyl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 24624909
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-(carbamoylamino)phenyl]prop-2-enamide
CID 46530484
3-(1-methyl-3-phenylpyrazol-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 95065889

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 43016025) is (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1)NCC1CCCO1.
What is the InChIKey of (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is UBZWRSUOTMDLMG-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H25N3O2/c28-23(25-16-22-12-7-15-29-22)14-13-21-18-27(17-19-8-3-1-4-9-19)26-24(21)20-10-5-2-6-11-20/h1-6,8-11,13-14,18,22H,7,12,15-17H2,(H,25,28)/b14-13+.
What are the key properties of (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 387.48 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 43016025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).