3-methyl-N-[4-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]butyl]benzamide

C21H25N5O — CID 10690094

IUPAC3-methyl-N-[4-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]butyl]benzamide
SMILESCc1cccc(C(=O)NCCCCNCc2cccc(-n3cccn3)n2)c1
InChIInChI=1S/C21H25N5O/c1-17-7-4-8-18(15-17)21(27)23-12-3-2-11-22-16-19-9-5-10-20(25-19)26-14-6-13-24-26/h4-10,13-15,22H,2-3,11-12,16H2,1H3,(H,23,27)
InChIKeyLFGAIFMFBGMNCF-UHFFFAOYSA-N
MW363.47 g/mol
LogP2.88
Rot. Bonds9

About 3-methyl-N-[4-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]butyl]benzamide

3-methyl-N-[4-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]butyl]benzamide (PubChem CID 10690094) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 3-methyl-N-[4-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]butyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[4-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]butyl]benzamide
PubChem CID10690094
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name3-methyl-N-[4-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]butyl]benzamide
SMILESCc1cccc(C(=O)NCCCCNCc2cccc(-n3cccn3)n2)c1
InChIInChI=1S/C21H25N5O/c1-17-7-4-8-18(15-17)21(27)23-12-3-2-11-22-16-19-9-5-10-20(25-19)26-14-6-13-24-26/h4-10,13-15,22H,2-3,11-12,16H2,1H3,(H,23,27)
InChIKeyLFGAIFMFBGMNCF-UHFFFAOYSA-N
XLogP2.88
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]butyl]benzamide?
The IUPAC name of 3-methyl-N-[4-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]butyl]benzamide (CID 10690094) is 3-methyl-N-[4-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]butyl]benzamide.
What is the SMILES notation for 3-methyl-N-[4-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]butyl]benzamide?
The canonical SMILES for 3-methyl-N-[4-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]butyl]benzamide is Cc1cccc(C(=O)NCCCCNCc2cccc(-n3cccn3)n2)c1.
What is the InChIKey of 3-methyl-N-[4-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]butyl]benzamide?
The InChIKey is LFGAIFMFBGMNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-17-7-4-8-18(15-17)21(27)23-12-3-2-11-22-16-19-9-5-10-20(25-19)26-14-6-13-24-26/h4-10,13-15,22H,2-3,11-12,16H2,1H3,(H,23,27).
What are the key properties of 3-methyl-N-[4-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]butyl]benzamide?
3-methyl-N-[4-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]butyl]benzamide has a molecular weight of 363.47 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]butyl]benzamide is sourced from PubChem (CID 10690094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).