3-[5-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide

C24H28BrN5O — CID 53320215

IUPAC3-[5-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)c(Br)c3)[nH]n2)c1
InChIInChI=1S/C24H28BrN5O/c1-16(2)26-24(31)19-6-4-5-17(13-19)21-15-22(28-27-21)18-7-8-23(20(25)14-18)30-11-9-29(3)10-12-30/h4-8,13-16H,9-12H2,1-3H3,(H,26,31)(H,27,28)
InChIKeyFKCIPQLXSFDYKG-UHFFFAOYSA-N
MW482.43 g/mol
LogP4.40
Rot. Bonds5

About 3-[5-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide

3-[5-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide (PubChem CID 53320215) has the molecular formula C24H28BrN5O and a molecular weight of 482.43 g/mol. Its IUPAC name is 3-[5-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[5-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide
PubChem CID53320215
Molecular FormulaC24H28BrN5O
Molecular Weight482.43 g/mol
Exact Mass481.15
IUPAC Name3-[5-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)c(Br)c3)[nH]n2)c1
InChIInChI=1S/C24H28BrN5O/c1-16(2)26-24(31)19-6-4-5-17(13-19)21-15-22(28-27-21)18-7-8-23(20(25)14-18)30-11-9-29(3)10-12-30/h4-8,13-16H,9-12H2,1-3H3,(H,26,31)(H,27,28)
InChIKeyFKCIPQLXSFDYKG-UHFFFAOYSA-N
XLogP4.40
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-propan-2-ylbenzamide?
The IUPAC name of 3-[5-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide (CID 53320215) is 3-[5-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[5-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[5-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)c(Br)c3)[nH]n2)c1.
What is the InChIKey of 3-[5-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide?
The InChIKey is FKCIPQLXSFDYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN5O/c1-16(2)26-24(31)19-6-4-5-17(13-19)21-15-22(28-27-21)18-7-8-23(20(25)14-18)30-11-9-29(3)10-12-30/h4-8,13-16H,9-12H2,1-3H3,(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-propan-2-ylbenzamide?
3-[5-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide has a molecular weight of 482.43 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-propan-2-ylbenzamide is sourced from PubChem (CID 53320215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).