1-(4-chlorophenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]cyclopentane-1-carboxamide

C24H22ClN3O2 — CID 121048955

IUPAC1-(4-chlorophenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]cyclopentane-1-carboxamide
SMILESC#CCn1nc(CNC(=O)C2(c3ccc(Cl)cc3)CCCC2)c2ccccc2c1=O
InChIInChI=1S/C24H22ClN3O2/c1-2-15-28-22(29)20-8-4-3-7-19(20)21(27-28)16-26-23(30)24(13-5-6-14-24)17-9-11-18(25)12-10-17/h1,3-4,7-12H,5-6,13-16H2,(H,26,30)
InChIKeyOONJFLLQXZXVIL-UHFFFAOYSA-N
MW419.91 g/mol
LogP3.81
Rot. Bonds5

About 1-(4-chlorophenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]cyclopentane-1-carboxamide

1-(4-chlorophenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]cyclopentane-1-carboxamide (PubChem CID 121048955) has the molecular formula C24H22ClN3O2 and a molecular weight of 419.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]cyclopentane-1-carboxamide
PubChem CID121048955
Molecular FormulaC24H22ClN3O2
Molecular Weight419.91 g/mol
Exact Mass419.14
IUPAC Name1-(4-chlorophenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]cyclopentane-1-carboxamide
SMILESC#CCn1nc(CNC(=O)C2(c3ccc(Cl)cc3)CCCC2)c2ccccc2c1=O
InChIInChI=1S/C24H22ClN3O2/c1-2-15-28-22(29)20-8-4-3-7-19(20)21(27-28)16-26-23(30)24(13-5-6-14-24)17-9-11-18(25)12-10-17/h1,3-4,7-12H,5-6,13-16H2,(H,26,30)
InChIKeyOONJFLLQXZXVIL-UHFFFAOYSA-N
XLogP3.81
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea
CID 121048770
N-[(4-chlorophenyl)methyl]-1-phenylcyclopentane-1-carboxamide
CID 35571496
tert-butyl N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]carbamate
CID 121049046
N-but-3-ynyl-1-(4-chlorophenyl)cyclopentane-1-carboxamide
CID 90537906
N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-4-pyrrol-1-ylbenzamide
CID 121048778
2-(3,4-dimethoxyphenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide
CID 121048942
3-methoxy-1-methyl-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]pyrazole-4-carboxamide
CID 121049002
N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 121049017
N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-4-phenyloxane-4-carboxamide
CID 121048698
4-(imidazol-1-ylmethyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide
CID 121048797
2-(4-chlorophenyl)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]acetamide
CID 90490236
1-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea
CID 121049060

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]cyclopentane-1-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]cyclopentane-1-carboxamide (CID 121048955) is 1-(4-chlorophenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]cyclopentane-1-carboxamide is C#CCn1nc(CNC(=O)C2(c3ccc(Cl)cc3)CCCC2)c2ccccc2c1=O.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]cyclopentane-1-carboxamide?
The InChIKey is OONJFLLQXZXVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2/c1-2-15-28-22(29)20-8-4-3-7-19(20)21(27-28)16-26-23(30)24(13-5-6-14-24)17-9-11-18(25)12-10-17/h1,3-4,7-12H,5-6,13-16H2,(H,26,30).
What are the key properties of 1-(4-chlorophenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]cyclopentane-1-carboxamide?
1-(4-chlorophenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]cyclopentane-1-carboxamide has a molecular weight of 419.91 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 121048955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).