3,5-dichloro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide

C25H24Cl2N6O — CID 59627390

IUPAC3,5-dichloro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide
SMILESCN(C(=O)c1cc(Cl)cc(Cl)c1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIInChI=1S/C25H24Cl2N6O/c1-31(25(34)16-13-17(26)15-18(27)14-16)19-8-11-33(12-9-19)24-21-6-4-3-5-20(21)23(29-30-24)22-7-10-28-32(22)2/h3-7,10,13-15,19H,8-9,11-12H2,1-2H3
InChIKeyLPDUYBIRTDEYRW-UHFFFAOYSA-N
MW495.41 g/mol
LogP5.08
Rot. Bonds4

About 3,5-dichloro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide

3,5-dichloro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide (PubChem CID 59627390) has the molecular formula C25H24Cl2N6O and a molecular weight of 495.41 g/mol. Its IUPAC name is 3,5-dichloro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide
PubChem CID59627390
Molecular FormulaC25H24Cl2N6O
Molecular Weight495.41 g/mol
Exact Mass494.14
IUPAC Name3,5-dichloro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide
SMILESCN(C(=O)c1cc(Cl)cc(Cl)c1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIInChI=1S/C25H24Cl2N6O/c1-31(25(34)16-13-17(26)15-18(27)14-16)19-8-11-33(12-9-19)24-21-6-4-3-5-20(21)23(29-30-24)22-7-10-28-32(22)2/h3-7,10,13-15,19H,8-9,11-12H2,1-2H3
InChIKeyLPDUYBIRTDEYRW-UHFFFAOYSA-N
XLogP5.08
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.41
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide?
The IUPAC name of 3,5-dichloro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide (CID 59627390) is 3,5-dichloro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide?
The canonical SMILES for 3,5-dichloro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide is CN(C(=O)c1cc(Cl)cc(Cl)c1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1.
What is the InChIKey of 3,5-dichloro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide?
The InChIKey is LPDUYBIRTDEYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N6O/c1-31(25(34)16-13-17(26)15-18(27)14-16)19-8-11-33(12-9-19)24-21-6-4-3-5-20(21)23(29-30-24)22-7-10-28-32(22)2/h3-7,10,13-15,19H,8-9,11-12H2,1-2H3.
What are the key properties of 3,5-dichloro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide?
3,5-dichloro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide has a molecular weight of 495.41 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide is sourced from PubChem (CID 59627390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).