3-ethyl-4-oxo-N'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)phthalazine-1-carbohydrazide

C19H16N6O3S — CID 55786663

IUPAC3-ethyl-4-oxo-N'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)phthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)c2cc(-c3cccs3)[nH]n2)c2ccccc2c1=O
InChIInChI=1S/C19H16N6O3S/c1-2-25-19(28)12-7-4-3-6-11(12)16(24-25)18(27)23-22-17(26)14-10-13(20-21-14)15-8-5-9-29-15/h3-10H,2H2,1H3,(H,20,21)(H,22,26)(H,23,27)
InChIKeyNSEFJHJLCTVVPA-UHFFFAOYSA-N
MW408.44 g/mol
LogP1.94
Rot. Bonds4

About 3-ethyl-4-oxo-N'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)phthalazine-1-carbohydrazide

3-ethyl-4-oxo-N'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)phthalazine-1-carbohydrazide (PubChem CID 55786663) has the molecular formula C19H16N6O3S and a molecular weight of 408.44 g/mol. Its IUPAC name is 3-ethyl-4-oxo-N'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)phthalazine-1-carbohydrazide.

Molecular Properties

Compound Name3-ethyl-4-oxo-N'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)phthalazine-1-carbohydrazide
PubChem CID55786663
Molecular FormulaC19H16N6O3S
Molecular Weight408.44 g/mol
Exact Mass408.10
IUPAC Name3-ethyl-4-oxo-N'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)phthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)c2cc(-c3cccs3)[nH]n2)c2ccccc2c1=O
InChIInChI=1S/C19H16N6O3S/c1-2-25-19(28)12-7-4-3-6-11(12)16(24-25)18(27)23-22-17(26)14-10-13(20-21-14)15-8-5-9-29-15/h3-10H,2H2,1H3,(H,20,21)(H,22,26)(H,23,27)
InChIKeyNSEFJHJLCTVVPA-UHFFFAOYSA-N
XLogP1.94
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbohydrazide
CID 27564090
N-[1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 46652011
3-ethyl-N'-(5-methylthiophene-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 27563716
N'-(3,5-dimethoxybenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 2674005
N'-(3-chloro-1-benzothiophene-2-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 27563829
3-ethyl-N'-(2-naphthalen-2-yloxyacetyl)-4-oxophthalazine-1-carbohydrazide
CID 7979968
N'-(1-benzofuran-2-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 8838626
N'-(2-chloropyridine-4-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 34654446
N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 7969430
3-ethyl-4-oxo-N'-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]phthalazine-1-carbohydrazide
CID 35767282
3-ethyl-N'-[3-(methoxymethyl)benzoyl]-4-oxophthalazine-1-carbohydrazide
CID 9369810
N'-(4-chloro-2-iodobenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 39704558

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-oxo-N'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)phthalazine-1-carbohydrazide?
The IUPAC name of 3-ethyl-4-oxo-N'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)phthalazine-1-carbohydrazide (CID 55786663) is 3-ethyl-4-oxo-N'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)phthalazine-1-carbohydrazide.
What is the SMILES notation for 3-ethyl-4-oxo-N'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)phthalazine-1-carbohydrazide?
The canonical SMILES for 3-ethyl-4-oxo-N'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)phthalazine-1-carbohydrazide is CCn1nc(C(=O)NNC(=O)c2cc(-c3cccs3)[nH]n2)c2ccccc2c1=O.
What is the InChIKey of 3-ethyl-4-oxo-N'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)phthalazine-1-carbohydrazide?
The InChIKey is NSEFJHJLCTVVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O3S/c1-2-25-19(28)12-7-4-3-6-11(12)16(24-25)18(27)23-22-17(26)14-10-13(20-21-14)15-8-5-9-29-15/h3-10H,2H2,1H3,(H,20,21)(H,22,26)(H,23,27).
What are the key properties of 3-ethyl-4-oxo-N'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)phthalazine-1-carbohydrazide?
3-ethyl-4-oxo-N'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)phthalazine-1-carbohydrazide has a molecular weight of 408.44 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-oxo-N'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)phthalazine-1-carbohydrazide is sourced from PubChem (CID 55786663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).