N'-[4-(difluoromethoxy)benzoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide

C19H16F2N4O4 — CID 4802345

IUPACN'-[4-(difluoromethoxy)benzoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)c2ccc(OC(F)F)cc2)c2ccccc2c1=O
InChIInChI=1S/C19H16F2N4O4/c1-2-25-18(28)14-6-4-3-5-13(14)15(24-25)17(27)23-22-16(26)11-7-9-12(10-8-11)29-19(20)21/h3-10,19H,2H2,1H3,(H,22,26)(H,23,27)
InChIKeyNKAWVYVZJSHPKA-UHFFFAOYSA-N
MW402.36 g/mol
LogP2.09
Rot. Bonds5

About N'-[4-(difluoromethoxy)benzoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide

N'-[4-(difluoromethoxy)benzoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide (PubChem CID 4802345) has the molecular formula C19H16F2N4O4 and a molecular weight of 402.36 g/mol. Its IUPAC name is N'-[4-(difluoromethoxy)benzoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(difluoromethoxy)benzoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
PubChem CID4802345
Molecular FormulaC19H16F2N4O4
Molecular Weight402.36 g/mol
Exact Mass402.11
IUPAC NameN'-[4-(difluoromethoxy)benzoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)c2ccc(OC(F)F)cc2)c2ccccc2c1=O
InChIInChI=1S/C19H16F2N4O4/c1-2-25-18(28)14-6-4-3-5-13(14)15(24-25)17(27)23-22-16(26)11-7-9-12(10-8-11)29-19(20)21/h3-10,19H,2H2,1H3,(H,22,26)(H,23,27)
InChIKeyNKAWVYVZJSHPKA-UHFFFAOYSA-N
XLogP2.09
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(difluoromethoxy)benzoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of N'-[4-(difluoromethoxy)benzoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide (CID 4802345) is N'-[4-(difluoromethoxy)benzoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[4-(difluoromethoxy)benzoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for N'-[4-(difluoromethoxy)benzoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide is CCn1nc(C(=O)NNC(=O)c2ccc(OC(F)F)cc2)c2ccccc2c1=O.
What is the InChIKey of N'-[4-(difluoromethoxy)benzoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The InChIKey is NKAWVYVZJSHPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O4/c1-2-25-18(28)14-6-4-3-5-13(14)15(24-25)17(27)23-22-16(26)11-7-9-12(10-8-11)29-19(20)21/h3-10,19H,2H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N'-[4-(difluoromethoxy)benzoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
N'-[4-(difluoromethoxy)benzoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide has a molecular weight of 402.36 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(difluoromethoxy)benzoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 4802345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).