N-(4-chloro-2-pyrrol-1-ylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide

C21H17ClN4O2 — CID 56530654

IUPACN-(4-chloro-2-pyrrol-1-ylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)Nc2ccc(Cl)cc2-n2cccc2)c2ccccc2c1=O
InChIInChI=1S/C21H17ClN4O2/c1-2-26-21(28)16-8-4-3-7-15(16)19(24-26)20(27)23-17-10-9-14(22)13-18(17)25-11-5-6-12-25/h3-13H,2H2,1H3,(H,23,27)
InChIKeyCVHUURTXAQPKIY-UHFFFAOYSA-N
MW392.85 g/mol
LogP4.11
Rot. Bonds4

About N-(4-chloro-2-pyrrol-1-ylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide

N-(4-chloro-2-pyrrol-1-ylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide (PubChem CID 56530654) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is N-(4-chloro-2-pyrrol-1-ylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-pyrrol-1-ylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
PubChem CID56530654
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC NameN-(4-chloro-2-pyrrol-1-ylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)Nc2ccc(Cl)cc2-n2cccc2)c2ccccc2c1=O
InChIInChI=1S/C21H17ClN4O2/c1-2-26-21(28)16-8-4-3-7-15(16)19(24-26)20(27)23-17-10-9-14(22)13-18(17)25-11-5-6-12-25/h3-13H,2H2,1H3,(H,23,27)
InChIKeyCVHUURTXAQPKIY-UHFFFAOYSA-N
XLogP4.11
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7733216
N-(4-bromo-2-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7924369
3-ethyl-N-(2-fluorophenyl)-4-oxophthalazine-1-carboxamide
CID 4543224
N-(2,5-dichlorophenyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2506129
N'-(4-chloro-2-iodobenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 39704558
N-(4-chloro-2-methylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 4815704
N-[2-(4-chlorophenyl)ethyl]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 26516305
N'-[2-(2,4-dichlorophenyl)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 4806048
N'-[3-(2,4-dichlorophenyl)propanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 46577629
N'-(2,5-dichlorophenyl)sulfonyl-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 2080680
4-chloro-N-(4-chloro-2-pyrrol-1-ylphenyl)pyridine-2-carboxamide
CID 56530341
methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4,5-dimethoxybenzoate
CID 7742229

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-pyrrol-1-ylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-(4-chloro-2-pyrrol-1-ylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide (CID 56530654) is N-(4-chloro-2-pyrrol-1-ylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-(4-chloro-2-pyrrol-1-ylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-(4-chloro-2-pyrrol-1-ylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide is CCn1nc(C(=O)Nc2ccc(Cl)cc2-n2cccc2)c2ccccc2c1=O.
What is the InChIKey of N-(4-chloro-2-pyrrol-1-ylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide?
The InChIKey is CVHUURTXAQPKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2/c1-2-26-21(28)16-8-4-3-7-15(16)19(24-26)20(27)23-17-10-9-14(22)13-18(17)25-11-5-6-12-25/h3-13H,2H2,1H3,(H,23,27).
What are the key properties of N-(4-chloro-2-pyrrol-1-ylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide?
N-(4-chloro-2-pyrrol-1-ylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide has a molecular weight of 392.85 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-pyrrol-1-ylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 56530654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).