5-[3-[[[4-(5-carboxyfuran-2-yl)phenyl]methylamino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid

C29H21Cl2N3O5 — CID 118735633

IUPAC5-[3-[[[4-(5-carboxyfuran-2-yl)phenyl]methylamino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc(CNCc3ccc(-c4ccc(C(=O)O)o4)cc3)c2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C29H21Cl2N3O5/c30-22-9-8-21(13-23(22)31)34-25(14-24(33-34)28(35)36)20-3-1-2-18(12-20)16-32-15-17-4-6-19(7-5-17)26-10-11-27(39-26)29(37)38/h1-14,32H,15-16H2,(H,35,36)(H,37,38)
InChIKeyZHHUECPVSHFAIA-UHFFFAOYSA-N
MW562.41 g/mol
LogP6.79
Rot. Bonds9

About 5-[3-[[[4-(5-carboxyfuran-2-yl)phenyl]methylamino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid

5-[3-[[[4-(5-carboxyfuran-2-yl)phenyl]methylamino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid (PubChem CID 118735633) has the molecular formula C29H21Cl2N3O5 and a molecular weight of 562.41 g/mol. Its IUPAC name is 5-[3-[[[4-(5-carboxyfuran-2-yl)phenyl]methylamino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-[[[4-(5-carboxyfuran-2-yl)phenyl]methylamino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
PubChem CID118735633
Molecular FormulaC29H21Cl2N3O5
Molecular Weight562.41 g/mol
Exact Mass561.09
IUPAC Name5-[3-[[[4-(5-carboxyfuran-2-yl)phenyl]methylamino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc(CNCc3ccc(-c4ccc(C(=O)O)o4)cc3)c2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C29H21Cl2N3O5/c30-22-9-8-21(13-23(22)31)34-25(14-24(33-34)28(35)36)20-3-1-2-18(12-20)16-32-15-17-4-6-19(7-5-17)26-10-11-27(39-26)29(37)38/h1-14,32H,15-16H2,(H,35,36)(H,37,38)
InChIKeyZHHUECPVSHFAIA-UHFFFAOYSA-N
XLogP6.79
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.41
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[[4-(5-carboxyfuran-2-yl)phenyl]methylamino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-[3-[[[4-(5-carboxyfuran-2-yl)phenyl]methylamino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid (CID 118735633) is 5-[3-[[[4-(5-carboxyfuran-2-yl)phenyl]methylamino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[3-[[[4-(5-carboxyfuran-2-yl)phenyl]methylamino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[3-[[[4-(5-carboxyfuran-2-yl)phenyl]methylamino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid is O=C(O)c1cc(-c2cccc(CNCc3ccc(-c4ccc(C(=O)O)o4)cc3)c2)n(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 5-[3-[[[4-(5-carboxyfuran-2-yl)phenyl]methylamino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The InChIKey is ZHHUECPVSHFAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2N3O5/c30-22-9-8-21(13-23(22)31)34-25(14-24(33-34)28(35)36)20-3-1-2-18(12-20)16-32-15-17-4-6-19(7-5-17)26-10-11-27(39-26)29(37)38/h1-14,32H,15-16H2,(H,35,36)(H,37,38).
What are the key properties of 5-[3-[[[4-(5-carboxyfuran-2-yl)phenyl]methylamino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
5-[3-[[[4-(5-carboxyfuran-2-yl)phenyl]methylamino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid has a molecular weight of 562.41 g/mol, XLogP of 6.79, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[[4-(5-carboxyfuran-2-yl)phenyl]methylamino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 118735633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).