N'-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide

C21H26N4O3 — CID 60519820

IUPACN'-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)C2C(C=C(C)C)C2(C)C)c2ccccc2c1=O
InChIInChI=1S/C21H26N4O3/c1-6-25-20(28)14-10-8-7-9-13(14)17(24-25)19(27)23-22-18(26)16-15(11-12(2)3)21(16,4)5/h7-11,15-16H,6H2,1-5H3,(H,22,26)(H,23,27)
InChIKeyTUNAYTIWUMMAIV-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.42
Rot. Bonds4

About N'-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide

N'-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide (PubChem CID 60519820) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N'-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
PubChem CID60519820
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN'-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)C2C(C=C(C)C)C2(C)C)c2ccccc2c1=O
InChIInChI=1S/C21H26N4O3/c1-6-25-20(28)14-10-8-7-9-13(14)17(24-25)19(27)23-22-18(26)16-15(11-12(2)3)21(16,4)5/h7-11,15-16H,6H2,1-5H3,(H,22,26)(H,23,27)
InChIKeyTUNAYTIWUMMAIV-UHFFFAOYSA-N
XLogP2.42
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 7979969
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3-ethyl-N'-(5-methylthiophene-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 27563716
N'-(1-benzofuran-2-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
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CID 7479708
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CID 2674005
N'-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 46584135
N'-(4-cyclohexylbutanoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 7979954
1-butyl-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea
CID 8746089
N'-(3-chloro-1-benzothiophene-2-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 27563829
3-ethyl-N'-[1-(furan-2-carbonyl)piperidine-4-carbonyl]-4-oxophthalazine-1-carbohydrazide
CID 26281878
N-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-3-ethyl-4-oxophthalazine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N'-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of N'-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide (CID 60519820) is N'-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for N'-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide is CCn1nc(C(=O)NNC(=O)C2C(C=C(C)C)C2(C)C)c2ccccc2c1=O.
What is the InChIKey of N'-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The InChIKey is TUNAYTIWUMMAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-6-25-20(28)14-10-8-7-9-13(14)17(24-25)19(27)23-22-18(26)16-15(11-12(2)3)21(16,4)5/h7-11,15-16H,6H2,1-5H3,(H,22,26)(H,23,27).
What are the key properties of N'-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
N'-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide has a molecular weight of 382.46 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 60519820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).