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

C23H28N6O — CID 119025618

IUPACN-[5-(4-amino-3-methylphenyl)-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1cc(-c2cc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)n[nH]2)ccc1N
InChIInChI=1S/C23H28N6O/c1-16-13-19(7-8-20(16)24)21-14-22(27-26-21)25-23(30)18-5-3-17(4-6-18)15-29-11-9-28(2)10-12-29/h3-8,13-14H,9-12,15,24H2,1-2H3,(H2,25,26,27,30)
InChIKeyBUBLMWQDUODHGD-UHFFFAOYSA-N
MW404.52 g/mol
LogP2.97
Rot. Bonds5

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

N-[5-(4-amino-3-methylphenyl)-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 119025618) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is N-[5-(4-amino-3-methylphenyl)-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[5-(4-amino-3-methylphenyl)-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID119025618
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC NameN-[5-(4-amino-3-methylphenyl)-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1cc(-c2cc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)n[nH]2)ccc1N
InChIInChI=1S/C23H28N6O/c1-16-13-19(7-8-20(16)24)21-14-22(27-26-21)25-23(30)18-5-3-17(4-6-18)15-29-11-9-28(2)10-12-29/h3-8,13-14H,9-12,15,24H2,1-2H3,(H2,25,26,27,30)
InChIKeyBUBLMWQDUODHGD-UHFFFAOYSA-N
XLogP2.97
TPSA90.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-amino-3-methylphenyl)-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[5-(4-amino-3-methylphenyl)-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 119025618) is N-[5-(4-amino-3-methylphenyl)-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[5-(4-amino-3-methylphenyl)-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[5-(4-amino-3-methylphenyl)-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is Cc1cc(-c2cc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)n[nH]2)ccc1N.
What is the InChIKey of N-[5-(4-amino-3-methylphenyl)-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is BUBLMWQDUODHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-16-13-19(7-8-20(16)24)21-14-22(27-26-21)25-23(30)18-5-3-17(4-6-18)15-29-11-9-28(2)10-12-29/h3-8,13-14H,9-12,15,24H2,1-2H3,(H2,25,26,27,30).
What are the key properties of N-[5-(4-amino-3-methylphenyl)-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[5-(4-amino-3-methylphenyl)-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 404.52 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-amino-3-methylphenyl)-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 119025618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).