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

C26H25N7O — CID 59627396

IUPAC2-cyano-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide
SMILESCN(C(=O)c1ccccc1C#N)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIInChI=1S/C26H25N7O/c1-31(26(34)20-8-4-3-7-18(20)17-27)19-12-15-33(16-13-19)25-22-10-6-5-9-21(22)24(29-30-25)23-11-14-28-32(23)2/h3-11,14,19H,12-13,15-16H2,1-2H3
InChIKeyPGRHHIJWLYVHIV-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.64
Rot. Bonds4

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

2-cyano-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide (PubChem CID 59627396) has the molecular formula C26H25N7O and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-cyano-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name2-cyano-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide
PubChem CID59627396
Molecular FormulaC26H25N7O
Molecular Weight451.53 g/mol
Exact Mass451.21
IUPAC Name2-cyano-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide
SMILESCN(C(=O)c1ccccc1C#N)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIInChI=1S/C26H25N7O/c1-31(26(34)20-8-4-3-7-18(20)17-27)19-12-15-33(16-13-19)25-22-10-6-5-9-21(22)24(29-30-25)23-11-14-28-32(23)2/h3-11,14,19H,12-13,15-16H2,1-2H3
InChIKeyPGRHHIJWLYVHIV-UHFFFAOYSA-N
XLogP3.64
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide?
The IUPAC name of 2-cyano-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide (CID 59627396) is 2-cyano-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide.
What is the SMILES notation for 2-cyano-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide?
The canonical SMILES for 2-cyano-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide is CN(C(=O)c1ccccc1C#N)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1.
What is the InChIKey of 2-cyano-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide?
The InChIKey is PGRHHIJWLYVHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O/c1-31(26(34)20-8-4-3-7-18(20)17-27)19-12-15-33(16-13-19)25-22-10-6-5-9-21(22)24(29-30-25)23-11-14-28-32(23)2/h3-11,14,19H,12-13,15-16H2,1-2H3.
What are the key properties of 2-cyano-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide?
2-cyano-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide has a molecular weight of 451.53 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide is sourced from PubChem (CID 59627396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).