3-[5-(2-methylpropyl)pyrazol-1-yl]-N-[(6-methylpyridazin-3-yl)methyl]-5-(5-methyl-2-pyridinyl)benzamide

C26H28N6O — CID 42628829

IUPAC3-[5-(2-methylpropyl)pyrazol-1-yl]-N-[(6-methylpyridazin-3-yl)methyl]-5-(5-methyl-2-pyridinyl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(C)nn3)cc(-n3nccc3CC(C)C)c2)nc1
InChIInChI=1S/C26H28N6O/c1-17(2)11-23-9-10-29-32(23)24-13-20(25-8-5-18(3)15-27-25)12-21(14-24)26(33)28-16-22-7-6-19(4)30-31-22/h5-10,12-15,17H,11,16H2,1-4H3,(H,28,33)
InChIKeyPMVVILQBHKNWTM-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.47
Rot. Bonds7

About 3-[5-(2-methylpropyl)pyrazol-1-yl]-N-[(6-methylpyridazin-3-yl)methyl]-5-(5-methyl-2-pyridinyl)benzamide

3-[5-(2-methylpropyl)pyrazol-1-yl]-N-[(6-methylpyridazin-3-yl)methyl]-5-(5-methyl-2-pyridinyl)benzamide (PubChem CID 42628829) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-[5-(2-methylpropyl)pyrazol-1-yl]-N-[(6-methylpyridazin-3-yl)methyl]-5-(5-methyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name3-[5-(2-methylpropyl)pyrazol-1-yl]-N-[(6-methylpyridazin-3-yl)methyl]-5-(5-methyl-2-pyridinyl)benzamide
PubChem CID42628829
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name3-[5-(2-methylpropyl)pyrazol-1-yl]-N-[(6-methylpyridazin-3-yl)methyl]-5-(5-methyl-2-pyridinyl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(C)nn3)cc(-n3nccc3CC(C)C)c2)nc1
InChIInChI=1S/C26H28N6O/c1-17(2)11-23-9-10-29-32(23)24-13-20(25-8-5-18(3)15-27-25)12-21(14-24)26(33)28-16-22-7-6-19(4)30-31-22/h5-10,12-15,17H,11,16H2,1-4H3,(H,28,33)
InChIKeyPMVVILQBHKNWTM-UHFFFAOYSA-N
XLogP4.47
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-methylpropyl)pyrazol-1-yl]-N-[(6-methylpyridazin-3-yl)methyl]-5-(5-methyl-2-pyridinyl)benzamide?
The IUPAC name of 3-[5-(2-methylpropyl)pyrazol-1-yl]-N-[(6-methylpyridazin-3-yl)methyl]-5-(5-methyl-2-pyridinyl)benzamide (CID 42628829) is 3-[5-(2-methylpropyl)pyrazol-1-yl]-N-[(6-methylpyridazin-3-yl)methyl]-5-(5-methyl-2-pyridinyl)benzamide.
What is the SMILES notation for 3-[5-(2-methylpropyl)pyrazol-1-yl]-N-[(6-methylpyridazin-3-yl)methyl]-5-(5-methyl-2-pyridinyl)benzamide?
The canonical SMILES for 3-[5-(2-methylpropyl)pyrazol-1-yl]-N-[(6-methylpyridazin-3-yl)methyl]-5-(5-methyl-2-pyridinyl)benzamide is Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nn3)cc(-n3nccc3CC(C)C)c2)nc1.
What is the InChIKey of 3-[5-(2-methylpropyl)pyrazol-1-yl]-N-[(6-methylpyridazin-3-yl)methyl]-5-(5-methyl-2-pyridinyl)benzamide?
The InChIKey is PMVVILQBHKNWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c1-17(2)11-23-9-10-29-32(23)24-13-20(25-8-5-18(3)15-27-25)12-21(14-24)26(33)28-16-22-7-6-19(4)30-31-22/h5-10,12-15,17H,11,16H2,1-4H3,(H,28,33).
What are the key properties of 3-[5-(2-methylpropyl)pyrazol-1-yl]-N-[(6-methylpyridazin-3-yl)methyl]-5-(5-methyl-2-pyridinyl)benzamide?
3-[5-(2-methylpropyl)pyrazol-1-yl]-N-[(6-methylpyridazin-3-yl)methyl]-5-(5-methyl-2-pyridinyl)benzamide has a molecular weight of 440.55 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methylpropyl)pyrazol-1-yl]-N-[(6-methylpyridazin-3-yl)methyl]-5-(5-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 42628829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).