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

C25H24ClN7O — CID 68781430

IUPAC4-cyano-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide;hydrochloride
SMILESCl.Cn1nccc1-c1nnc(N2CCC(NC(=O)c3ccc(C#N)cc3)CC2)c2ccccc12
InChIInChI=1S/C25H23N7O.ClH/c1-31-22(10-13-27-31)23-20-4-2-3-5-21(20)24(30-29-23)32-14-11-19(12-15-32)28-25(33)18-8-6-17(16-26)7-9-18;/h2-10,13,19H,11-12,14-15H2,1H3,(H,28,33);1H
InChIKeyIEXXIXTUFBTXIP-UHFFFAOYSA-N
MW473.97 g/mol
LogP3.72
Rot. Bonds4

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

4-cyano-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide;hydrochloride (PubChem CID 68781430) has the molecular formula C25H24ClN7O and a molecular weight of 473.97 g/mol. Its IUPAC name is 4-cyano-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-cyano-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide;hydrochloride
PubChem CID68781430
Molecular FormulaC25H24ClN7O
Molecular Weight473.97 g/mol
Exact Mass473.17
IUPAC Name4-cyano-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide;hydrochloride
SMILESCl.Cn1nccc1-c1nnc(N2CCC(NC(=O)c3ccc(C#N)cc3)CC2)c2ccccc12
InChIInChI=1S/C25H23N7O.ClH/c1-31-22(10-13-27-31)23-20-4-2-3-5-21(20)24(30-29-23)32-14-11-19(12-15-32)28-25(33)18-8-6-17(16-26)7-9-18;/h2-10,13,19H,11-12,14-15H2,1H3,(H,28,33);1H
InChIKeyIEXXIXTUFBTXIP-UHFFFAOYSA-N
XLogP3.72
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.97
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide;hydrochloride?
The IUPAC name of 4-cyano-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide;hydrochloride (CID 68781430) is 4-cyano-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide;hydrochloride.
What is the SMILES notation for 4-cyano-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide;hydrochloride?
The canonical SMILES for 4-cyano-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide;hydrochloride is Cl.Cn1nccc1-c1nnc(N2CCC(NC(=O)c3ccc(C#N)cc3)CC2)c2ccccc12.
What is the InChIKey of 4-cyano-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide;hydrochloride?
The InChIKey is IEXXIXTUFBTXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O.ClH/c1-31-22(10-13-27-31)23-20-4-2-3-5-21(20)24(30-29-23)32-14-11-19(12-15-32)28-25(33)18-8-6-17(16-26)7-9-18;/h2-10,13,19H,11-12,14-15H2,1H3,(H,28,33);1H.
What are the key properties of 4-cyano-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide;hydrochloride?
4-cyano-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide;hydrochloride has a molecular weight of 473.97 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide;hydrochloride is sourced from PubChem (CID 68781430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).