3-[5-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(cyanomethyl)benzamide

C23H23BrN6O — CID 53321599

IUPAC3-[5-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(cyanomethyl)benzamide
SMILESCN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NCC#N)c4)n[nH]3)cc2Br)CC1
InChIInChI=1S/C23H23BrN6O/c1-29-9-11-30(12-10-29)22-6-5-17(14-19(22)24)21-15-20(27-28-21)16-3-2-4-18(13-16)23(31)26-8-7-25/h2-6,13-15H,8-12H2,1H3,(H,26,31)(H,27,28)
InChIKeyAKAFQYZCIMMDMT-UHFFFAOYSA-N
MW479.38 g/mol
LogP3.51
Rot. Bonds5

About 3-[5-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(cyanomethyl)benzamide

3-[5-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(cyanomethyl)benzamide (PubChem CID 53321599) has the molecular formula C23H23BrN6O and a molecular weight of 479.38 g/mol. Its IUPAC name is 3-[5-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(cyanomethyl)benzamide.

Molecular Properties

Compound Name3-[5-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(cyanomethyl)benzamide
PubChem CID53321599
Molecular FormulaC23H23BrN6O
Molecular Weight479.38 g/mol
Exact Mass478.11
IUPAC Name3-[5-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(cyanomethyl)benzamide
SMILESCN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NCC#N)c4)n[nH]3)cc2Br)CC1
InChIInChI=1S/C23H23BrN6O/c1-29-9-11-30(12-10-29)22-6-5-17(14-19(22)24)21-15-20(27-28-21)16-3-2-4-18(13-16)23(31)26-8-7-25/h2-6,13-15H,8-12H2,1H3,(H,26,31)(H,27,28)
InChIKeyAKAFQYZCIMMDMT-UHFFFAOYSA-N
XLogP3.51
TPSA88.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(cyanomethyl)benzamide?
The IUPAC name of 3-[5-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(cyanomethyl)benzamide (CID 53321599) is 3-[5-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(cyanomethyl)benzamide.
What is the SMILES notation for 3-[5-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(cyanomethyl)benzamide?
The canonical SMILES for 3-[5-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(cyanomethyl)benzamide is CN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NCC#N)c4)n[nH]3)cc2Br)CC1.
What is the InChIKey of 3-[5-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(cyanomethyl)benzamide?
The InChIKey is AKAFQYZCIMMDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN6O/c1-29-9-11-30(12-10-29)22-6-5-17(14-19(22)24)21-15-20(27-28-21)16-3-2-4-18(13-16)23(31)26-8-7-25/h2-6,13-15H,8-12H2,1H3,(H,26,31)(H,27,28).
What are the key properties of 3-[5-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(cyanomethyl)benzamide?
3-[5-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(cyanomethyl)benzamide has a molecular weight of 479.38 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(cyanomethyl)benzamide is sourced from PubChem (CID 53321599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).