N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carboxamide

C28H31N7O2 — CID 31308705

IUPACN-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carboxamide
SMILESCCOc1ccc(-n2ncc(C(=O)Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)c2C)nn1
InChIInChI=1S/C28H31N7O2/c1-3-37-27-14-13-26(31-32-27)35-21(2)25(19-29-35)28(36)30-23-9-11-24(12-10-23)34-17-15-33(16-18-34)20-22-7-5-4-6-8-22/h4-14,19H,3,15-18,20H2,1-2H3,(H,30,36)
InChIKeyHFCDJBMBPGGJQZ-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.94
Rot. Bonds8

About N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carboxamide

N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carboxamide (PubChem CID 31308705) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carboxamide
PubChem CID31308705
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carboxamide
SMILESCCOc1ccc(-n2ncc(C(=O)Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)c2C)nn1
InChIInChI=1S/C28H31N7O2/c1-3-37-27-14-13-26(31-32-27)35-21(2)25(19-29-35)28(36)30-23-9-11-24(12-10-23)34-17-15-33(16-18-34)20-22-7-5-4-6-8-22/h4-14,19H,3,15-18,20H2,1-2H3,(H,30,36)
InChIKeyHFCDJBMBPGGJQZ-UHFFFAOYSA-N
XLogP3.94
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carboxamide (CID 31308705) is N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carboxamide is CCOc1ccc(-n2ncc(C(=O)Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)c2C)nn1.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carboxamide?
The InChIKey is HFCDJBMBPGGJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-3-37-27-14-13-26(31-32-27)35-21(2)25(19-29-35)28(36)30-23-9-11-24(12-10-23)34-17-15-33(16-18-34)20-22-7-5-4-6-8-22/h4-14,19H,3,15-18,20H2,1-2H3,(H,30,36).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carboxamide?
N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 31308705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).