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

C30H33N7O2 — CID 71659100

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-N-[5-[4-[(phenylcarbamoylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)Nc5ccccc5)cc4)[nH]n3)cc2)CC1
InChIInChI=1S/C30H33N7O2/c1-36-15-17-37(18-16-36)21-23-9-13-25(14-10-23)29(38)33-28-19-27(34-35-28)24-11-7-22(8-12-24)20-31-30(39)32-26-5-3-2-4-6-26/h2-14,19H,15-18,20-21H2,1H3,(H2,31,32,39)(H2,33,34,35,38)
InChIKeyRPUVCLOEZQLZPD-UHFFFAOYSA-N
MW523.64 g/mol
LogP4.40
Rot. Bonds8

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

4-[(4-methylpiperazin-1-yl)methyl]-N-[5-[4-[(phenylcarbamoylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide (PubChem CID 71659100) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[5-[4-[(phenylcarbamoylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]-N-[5-[4-[(phenylcarbamoylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide
PubChem CID71659100
Molecular FormulaC30H33N7O2
Molecular Weight523.64 g/mol
Exact Mass523.27
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-N-[5-[4-[(phenylcarbamoylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)Nc5ccccc5)cc4)[nH]n3)cc2)CC1
InChIInChI=1S/C30H33N7O2/c1-36-15-17-37(18-16-36)21-23-9-13-25(14-10-23)29(38)33-28-19-27(34-35-28)24-11-7-22(8-12-24)20-31-30(39)32-26-5-3-2-4-6-26/h2-14,19H,15-18,20-21H2,1H3,(H2,31,32,39)(H2,33,34,35,38)
InChIKeyRPUVCLOEZQLZPD-UHFFFAOYSA-N
XLogP4.40
TPSA105.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[5-[4-[(phenylcarbamoylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[5-[4-[(phenylcarbamoylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide (CID 71659100) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[5-[4-[(phenylcarbamoylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[5-[4-[(phenylcarbamoylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[5-[4-[(phenylcarbamoylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide is CN1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)Nc5ccccc5)cc4)[nH]n3)cc2)CC1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[5-[4-[(phenylcarbamoylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide?
The InChIKey is RPUVCLOEZQLZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2/c1-36-15-17-37(18-16-36)21-23-9-13-25(14-10-23)29(38)33-28-19-27(34-35-28)24-11-7-22(8-12-24)20-31-30(39)32-26-5-3-2-4-6-26/h2-14,19H,15-18,20-21H2,1H3,(H2,31,32,39)(H2,33,34,35,38).
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[5-[4-[(phenylcarbamoylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide?
4-[(4-methylpiperazin-1-yl)methyl]-N-[5-[4-[(phenylcarbamoylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide has a molecular weight of 523.64 g/mol, XLogP of 4.40, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[5-[4-[(phenylcarbamoylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide is sourced from PubChem (CID 71659100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).