N'-[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide

C27H20N6O3 — CID 26873731

IUPACN'-[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)NNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C27H20N6O3/c34-23(28-31-27(36)25-21-13-7-8-14-22(21)26(35)30-29-25)16-15-19-17-33(20-11-5-2-6-12-20)32-24(19)18-9-3-1-4-10-18/h1-17H,(H,28,34)(H,30,35)(H,31,36)/b16-15+
InChIKeyDOGCKFUXCUTHNR-FOCLMDBBSA-N
MW476.50 g/mol
LogP3.25
Rot. Bonds5

About N'-[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide

N'-[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide (PubChem CID 26873731) has the molecular formula C27H20N6O3 and a molecular weight of 476.50 g/mol. Its IUPAC name is N'-[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
PubChem CID26873731
Molecular FormulaC27H20N6O3
Molecular Weight476.50 g/mol
Exact Mass476.16
IUPAC NameN'-[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)NNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C27H20N6O3/c34-23(28-31-27(36)25-21-13-7-8-14-22(21)26(35)30-29-25)16-15-19-17-33(20-11-5-2-6-12-20)32-24(19)18-9-3-1-4-10-18/h1-17H,(H,28,34)(H,30,35)(H,31,36)/b16-15+
InChIKeyDOGCKFUXCUTHNR-FOCLMDBBSA-N
XLogP3.25
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 53.25
H-Bond Donors ≤ 53
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'-(4-methoxy-1-phenylpyrazole-3-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 24514493
N'-[3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide
CID 4782873
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)prop-2-enamide
CID 2360790
2-fluoro-N'-[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]benzohydrazide
CID 26799380
N'-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 7907329
4-oxo-N'-(2-phenylbenzoyl)-3H-phthalazine-1-carbohydrazide
CID 27565264
3-(1,3-diphenylpyrazol-4-yl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 3645403
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide
CID 2120722
N'-[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]-4-fluorobenzohydrazide
CID 55334060
1-(4-bromophenyl)-3-[[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]urea
CID 162396028
N'-[1-(4-bromophenyl)pyrazole-4-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 55786640

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
The IUPAC name of N'-[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide (CID 26873731) is N'-[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
The canonical SMILES for N'-[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)NNC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N'-[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
The InChIKey is DOGCKFUXCUTHNR-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H20N6O3/c34-23(28-31-27(36)25-21-13-7-8-14-22(21)26(35)30-29-25)16-15-19-17-33(20-11-5-2-6-12-20)32-24(19)18-9-3-1-4-10-18/h1-17H,(H,28,34)(H,30,35)(H,31,36)/b16-15+.
What are the key properties of N'-[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
N'-[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide has a molecular weight of 476.50 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide is sourced from PubChem (CID 26873731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).