N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-4-pyrrol-1-ylbenzamide

C23H18N4O2 — CID 121048778

IUPACN-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-4-pyrrol-1-ylbenzamide
SMILESC#CCn1nc(CNC(=O)c2ccc(-n3cccc3)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H18N4O2/c1-2-13-27-23(29)20-8-4-3-7-19(20)21(25-27)16-24-22(28)17-9-11-18(12-10-17)26-14-5-6-15-26/h1,3-12,14-15H,13,16H2,(H,24,28)
InChIKeySTQWELAUMSBFLE-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.75
Rot. Bonds5

About N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-4-pyrrol-1-ylbenzamide

N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-4-pyrrol-1-ylbenzamide (PubChem CID 121048778) has the molecular formula C23H18N4O2 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-4-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-4-pyrrol-1-ylbenzamide
PubChem CID121048778
Molecular FormulaC23H18N4O2
Molecular Weight382.42 g/mol
Exact Mass382.14
IUPAC NameN-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-4-pyrrol-1-ylbenzamide
SMILESC#CCn1nc(CNC(=O)c2ccc(-n3cccc3)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H18N4O2/c1-2-13-27-23(29)20-8-4-3-7-19(20)21(25-27)16-24-22(28)17-9-11-18(12-10-17)26-14-5-6-15-26/h1,3-12,14-15H,13,16H2,(H,24,28)
InChIKeySTQWELAUMSBFLE-UHFFFAOYSA-N
XLogP2.75
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(imidazol-1-ylmethyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide
CID 121048797
tert-butyl N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]carbamate
CID 121049046
3-methoxy-1-methyl-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]pyrazole-4-carboxamide
CID 121049002
2-chloro-4-fluoro-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide
CID 121048991
1-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea
CID 121048770
1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-thiophen-2-ylurea
CID 121049062
N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 121049017
2-(3,4-dimethoxyphenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide
CID 121048942
1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 121049064
1-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea
CID 121049060
1-(4-chlorophenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]cyclopentane-1-carboxamide
CID 121048955
(E)-3-(1,3-benzodioxol-5-yl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]prop-2-enamide
CID 121048921

Frequently Asked Questions

What is the IUPAC name of N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-4-pyrrol-1-ylbenzamide?
The IUPAC name of N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-4-pyrrol-1-ylbenzamide (CID 121048778) is N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-4-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-4-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-4-pyrrol-1-ylbenzamide is C#CCn1nc(CNC(=O)c2ccc(-n3cccc3)cc2)c2ccccc2c1=O.
What is the InChIKey of N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-4-pyrrol-1-ylbenzamide?
The InChIKey is STQWELAUMSBFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2/c1-2-13-27-23(29)20-8-4-3-7-19(20)21(25-27)16-24-22(28)17-9-11-18(12-10-17)26-14-5-6-15-26/h1,3-12,14-15H,13,16H2,(H,24,28).
What are the key properties of N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-4-pyrrol-1-ylbenzamide?
N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-4-pyrrol-1-ylbenzamide has a molecular weight of 382.42 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-4-pyrrol-1-ylbenzamide is sourced from PubChem (CID 121048778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).