N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide

C25H19ClN4O2 — CID 55780340

IUPACN-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)Nc2ccc(C(C#N)c3ccccc3)c(Cl)c2)c2ccccc2c1=O
InChIInChI=1S/C25H19ClN4O2/c1-2-30-25(32)20-11-7-6-10-19(20)23(29-30)24(31)28-17-12-13-18(22(26)14-17)21(15-27)16-8-4-3-5-9-16/h3-14,21H,2H2,1H3,(H,28,31)
InChIKeyZHZUQPPINDDQFT-UHFFFAOYSA-N
MW442.91 g/mol
LogP4.98
Rot. Bonds5

About N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide

N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide (PubChem CID 55780340) has the molecular formula C25H19ClN4O2 and a molecular weight of 442.91 g/mol. Its IUPAC name is N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide
PubChem CID55780340
Molecular FormulaC25H19ClN4O2
Molecular Weight442.91 g/mol
Exact Mass442.12
IUPAC NameN-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)Nc2ccc(C(C#N)c3ccccc3)c(Cl)c2)c2ccccc2c1=O
InChIInChI=1S/C25H19ClN4O2/c1-2-30-25(32)20-11-7-6-10-19(20)23(29-30)24(31)28-17-12-13-18(22(26)14-17)21(15-27)16-8-4-3-5-9-16/h3-14,21H,2H2,1H3,(H,28,31)
InChIKeyZHZUQPPINDDQFT-UHFFFAOYSA-N
XLogP4.98
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-carbamoyl-3-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 55611056
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 55727357
N-(2-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7733216
1-(3-chloro-4-methylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea
CID 8746174
3-ethyl-N-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2540338
N-(4-bromo-2-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7924369
3-benzyl-N-(4-carbamoyl-3-chlorophenyl)-4-oxophthalazine-1-carboxamide
CID 39170985
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 55727047
1-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3-[(2R)-2-hydroxypropyl]urea
CID 124623537
1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-[(2S)-2-hydroxypropyl]urea
CID 124623536
N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 46535969
N-(4-bromo-3-methylphenyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 3673937

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide (CID 55780340) is N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide is CCn1nc(C(=O)Nc2ccc(C(C#N)c3ccccc3)c(Cl)c2)c2ccccc2c1=O.
What is the InChIKey of N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide?
The InChIKey is ZHZUQPPINDDQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O2/c1-2-30-25(32)20-11-7-6-10-19(20)23(29-30)24(31)28-17-12-13-18(22(26)14-17)21(15-27)16-8-4-3-5-9-16/h3-14,21H,2H2,1H3,(H,28,31).
What are the key properties of N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide?
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide has a molecular weight of 442.91 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 55780340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).