1-[5-(furan-2-yl)-1-[4-(4-methoxyphenyl)phenyl]pyrazol-4-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine

C31H31N7O2 — CID 69362775

IUPAC1-[5-(furan-2-yl)-1-[4-(4-methoxyphenyl)phenyl]pyrazol-4-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine
SMILESCOc1ccc(-c2ccc(-n3ncc(CN(Cc4nccn4C)Cc4nccn4C)c3-c3ccco3)cc2)cc1
InChIInChI=1S/C31H31N7O2/c1-35-16-14-32-29(35)21-37(22-30-33-15-17-36(30)2)20-25-19-34-38(31(25)28-5-4-18-40-28)26-10-6-23(7-11-26)24-8-12-27(39-3)13-9-24/h4-19H,20-22H2,1-3H3
InChIKeyXYYXPQUWENHUPJ-UHFFFAOYSA-N
MW533.64 g/mol
LogP5.48
Rot. Bonds10

About 1-[5-(furan-2-yl)-1-[4-(4-methoxyphenyl)phenyl]pyrazol-4-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine

1-[5-(furan-2-yl)-1-[4-(4-methoxyphenyl)phenyl]pyrazol-4-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine (PubChem CID 69362775) has the molecular formula C31H31N7O2 and a molecular weight of 533.64 g/mol. Its IUPAC name is 1-[5-(furan-2-yl)-1-[4-(4-methoxyphenyl)phenyl]pyrazol-4-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[5-(furan-2-yl)-1-[4-(4-methoxyphenyl)phenyl]pyrazol-4-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine
PubChem CID69362775
Molecular FormulaC31H31N7O2
Molecular Weight533.64 g/mol
Exact Mass533.25
IUPAC Name1-[5-(furan-2-yl)-1-[4-(4-methoxyphenyl)phenyl]pyrazol-4-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine
SMILESCOc1ccc(-c2ccc(-n3ncc(CN(Cc4nccn4C)Cc4nccn4C)c3-c3ccco3)cc2)cc1
InChIInChI=1S/C31H31N7O2/c1-35-16-14-32-29(35)21-37(22-30-33-15-17-36(30)2)20-25-19-34-38(31(25)28-5-4-18-40-28)26-10-6-23(7-11-26)24-8-12-27(39-3)13-9-24/h4-19H,20-22H2,1-3H3
InChIKeyXYYXPQUWENHUPJ-UHFFFAOYSA-N
XLogP5.48
TPSA79.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.64
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(furan-2-yl)-1-[4-(4-methoxyphenyl)phenyl]pyrazol-4-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine?
The IUPAC name of 1-[5-(furan-2-yl)-1-[4-(4-methoxyphenyl)phenyl]pyrazol-4-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine (CID 69362775) is 1-[5-(furan-2-yl)-1-[4-(4-methoxyphenyl)phenyl]pyrazol-4-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-[5-(furan-2-yl)-1-[4-(4-methoxyphenyl)phenyl]pyrazol-4-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-[5-(furan-2-yl)-1-[4-(4-methoxyphenyl)phenyl]pyrazol-4-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine is COc1ccc(-c2ccc(-n3ncc(CN(Cc4nccn4C)Cc4nccn4C)c3-c3ccco3)cc2)cc1.
What is the InChIKey of 1-[5-(furan-2-yl)-1-[4-(4-methoxyphenyl)phenyl]pyrazol-4-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine?
The InChIKey is XYYXPQUWENHUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O2/c1-35-16-14-32-29(35)21-37(22-30-33-15-17-36(30)2)20-25-19-34-38(31(25)28-5-4-18-40-28)26-10-6-23(7-11-26)24-8-12-27(39-3)13-9-24/h4-19H,20-22H2,1-3H3.
What are the key properties of 1-[5-(furan-2-yl)-1-[4-(4-methoxyphenyl)phenyl]pyrazol-4-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine?
1-[5-(furan-2-yl)-1-[4-(4-methoxyphenyl)phenyl]pyrazol-4-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine has a molecular weight of 533.64 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(furan-2-yl)-1-[4-(4-methoxyphenyl)phenyl]pyrazol-4-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine is sourced from PubChem (CID 69362775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).