N-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-4-oxo-4aH-phthalazine-1-carboxamide

C17H15ClN4O3 — CID 156907141

IUPACN-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-4-oxo-4aH-phthalazine-1-carboxamide
SMILESCc1cc(C(=O)CCl)c(C)n1NC(=O)C1=C2C=CC=CC2C(=O)N=N1
InChIInChI=1S/C17H15ClN4O3/c1-9-7-13(14(23)8-18)10(2)22(9)21-17(25)15-11-5-3-4-6-12(11)16(24)20-19-15/h3-7,12H,8H2,1-2H3,(H,21,25)
InChIKeySKAJAQGECBOUNJ-UHFFFAOYSA-N
MW358.79 g/mol
LogP2.59
Rot. Bonds4

About N-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-4-oxo-4aH-phthalazine-1-carboxamide

N-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-4-oxo-4aH-phthalazine-1-carboxamide (PubChem CID 156907141) has the molecular formula C17H15ClN4O3 and a molecular weight of 358.79 g/mol. Its IUPAC name is N-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-4-oxo-4aH-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-4-oxo-4aH-phthalazine-1-carboxamide
PubChem CID156907141
Molecular FormulaC17H15ClN4O3
Molecular Weight358.79 g/mol
Exact Mass358.08
IUPAC NameN-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-4-oxo-4aH-phthalazine-1-carboxamide
SMILESCc1cc(C(=O)CCl)c(C)n1NC(=O)C1=C2C=CC=CC2C(=O)N=N1
InChIInChI=1S/C17H15ClN4O3/c1-9-7-13(14(23)8-18)10(2)22(9)21-17(25)15-11-5-3-4-6-12(11)16(24)20-19-15/h3-7,12H,8H2,1-2H3,(H,21,25)
InChIKeySKAJAQGECBOUNJ-UHFFFAOYSA-N
XLogP2.59
TPSA92.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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2-chloro-1-[2,5-dimethyl-1-(3-methylpentan-3-yl)pyrrol-3-yl]ethanone
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2-chloro-1-[2,5-dimethyl-1-[1-(5-methylfuran-2-yl)ethyl]pyrrol-3-yl]ethanone
CID 61478004
2-chloro-1-[2,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrol-3-yl]ethanone
CID 62642593
4-[[[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 78817571
2-chloro-1-[2,5-dimethyl-1-(2-methylbutan-2-yl)pyrrol-3-yl]ethanone
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[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55405500
4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]pyrrolidin-2-one
CID 106188035
N-[2,5-dimethyl-3-[2-[4-(propan-2-ylamino)piperidin-1-yl]acetyl]pyrrol-1-yl]benzamide
CID 56569898
2-chloro-1-[1-(2,5-difluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
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2-chloro-1-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-4-oxo-4aH-phthalazine-1-carboxamide?
The IUPAC name of N-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-4-oxo-4aH-phthalazine-1-carboxamide (CID 156907141) is N-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-4-oxo-4aH-phthalazine-1-carboxamide.
What is the SMILES notation for N-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-4-oxo-4aH-phthalazine-1-carboxamide?
The canonical SMILES for N-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-4-oxo-4aH-phthalazine-1-carboxamide is Cc1cc(C(=O)CCl)c(C)n1NC(=O)C1=C2C=CC=CC2C(=O)N=N1.
What is the InChIKey of N-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-4-oxo-4aH-phthalazine-1-carboxamide?
The InChIKey is SKAJAQGECBOUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3/c1-9-7-13(14(23)8-18)10(2)22(9)21-17(25)15-11-5-3-4-6-12(11)16(24)20-19-15/h3-7,12H,8H2,1-2H3,(H,21,25).
What are the key properties of N-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-4-oxo-4aH-phthalazine-1-carboxamide?
N-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-4-oxo-4aH-phthalazine-1-carboxamide has a molecular weight of 358.79 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-4-oxo-4aH-phthalazine-1-carboxamide is sourced from PubChem (CID 156907141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).