N'-[3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide

C26H20N4O4 — CID 4782873

IUPACN'-[3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1ccccc1)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H20N4O4/c31-24(27-28-26(32)19-11-13-22-23(15-19)34-17-33-22)14-12-20-16-30(21-9-5-2-6-10-21)29-25(20)18-7-3-1-4-8-18/h1-16H,17H2,(H,27,31)(H,28,32)
InChIKeyPCLZBUXXPYDGJP-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.74
Rot. Bonds5

About N'-[3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide

N'-[3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide (PubChem CID 4782873) has the molecular formula C26H20N4O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is N'-[3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide
PubChem CID4782873
Molecular FormulaC26H20N4O4
Molecular Weight452.47 g/mol
Exact Mass452.15
IUPAC NameN'-[3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1ccccc1)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H20N4O4/c31-24(27-28-26(32)19-11-13-22-23(15-19)34-17-33-22)14-12-20-16-30(21-9-5-2-6-10-21)29-25(20)18-7-3-1-4-8-18/h1-16H,17H2,(H,27,31)(H,28,32)
InChIKeyPCLZBUXXPYDGJP-UHFFFAOYSA-N
XLogP3.74
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-1-phenylpyrazole-3-carbohydrazide
CID 17419223
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
CID 6140686
(E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 6235927
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2-hydroxyethyl)prop-2-enamide
CID 4671125
N'-[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]-4-fluorobenzohydrazide
CID 55334060
N'-[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 26873731
2-fluoro-N'-[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]benzohydrazide
CID 26799380
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 9140790
1-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(4-methylphenyl)urea
CID 156597868
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543200
(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2360790
N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9020933

Frequently Asked Questions

What is the IUPAC name of N'-[3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide?
The IUPAC name of N'-[3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide (CID 4782873) is N'-[3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide.
What is the SMILES notation for N'-[3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide?
The canonical SMILES for N'-[3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide is O=C(C=Cc1cn(-c2ccccc2)nc1-c1ccccc1)NNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N'-[3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide?
The InChIKey is PCLZBUXXPYDGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O4/c31-24(27-28-26(32)19-11-13-22-23(15-19)34-17-33-22)14-12-20-16-30(21-9-5-2-6-10-21)29-25(20)18-7-3-1-4-8-18/h1-16H,17H2,(H,27,31)(H,28,32).
What are the key properties of N'-[3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide?
N'-[3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide has a molecular weight of 452.47 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide is sourced from PubChem (CID 4782873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).