3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylpyrazol-3-yl)benzamide

C27H22FN5O — CID 66675170

IUPAC3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylpyrazol-3-yl)benzamide
SMILESCc1ccc(C(=O)Nc2ccn(C)n2)cc1-c1ccc2c(-c3ccc(F)cc3C)nncc2c1
InChIInChI=1S/C27H22FN5O/c1-16-4-5-19(27(34)30-25-10-11-33(3)32-25)14-24(16)18-6-8-23-20(13-18)15-29-31-26(23)22-9-7-21(28)12-17(22)2/h4-15H,1-3H3,(H,30,32,34)
InChIKeyCKERQSZNLCCEPC-UHFFFAOYSA-N
MW451.51 g/mol
LogP5.71
Rot. Bonds4

About 3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylpyrazol-3-yl)benzamide

3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 66675170) has the molecular formula C27H22FN5O and a molecular weight of 451.51 g/mol. Its IUPAC name is 3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylpyrazol-3-yl)benzamide
PubChem CID66675170
Molecular FormulaC27H22FN5O
Molecular Weight451.51 g/mol
Exact Mass451.18
IUPAC Name3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylpyrazol-3-yl)benzamide
SMILESCc1ccc(C(=O)Nc2ccn(C)n2)cc1-c1ccc2c(-c3ccc(F)cc3C)nncc2c1
InChIInChI=1S/C27H22FN5O/c1-16-4-5-19(27(34)30-25-10-11-33(3)32-25)14-24(16)18-6-8-23-20(13-18)15-29-31-26(23)22-9-7-21(28)12-17(22)2/h4-15H,1-3H3,(H,30,32,34)
InChIKeyCKERQSZNLCCEPC-UHFFFAOYSA-N
XLogP5.71
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.51
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylpyrazol-3-yl)benzamide?
The IUPAC name of 3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylpyrazol-3-yl)benzamide (CID 66675170) is 3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylpyrazol-3-yl)benzamide is Cc1ccc(C(=O)Nc2ccn(C)n2)cc1-c1ccc2c(-c3ccc(F)cc3C)nncc2c1.
What is the InChIKey of 3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylpyrazol-3-yl)benzamide?
The InChIKey is CKERQSZNLCCEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O/c1-16-4-5-19(27(34)30-25-10-11-33(3)32-25)14-24(16)18-6-8-23-20(13-18)15-29-31-26(23)22-9-7-21(28)12-17(22)2/h4-15H,1-3H3,(H,30,32,34).
What are the key properties of 3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylpyrazol-3-yl)benzamide?
3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 451.51 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 66675170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).