1-(2,4-dichlorophenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxylic acid

C29H20Cl2N2O3 — CID 68802770

IUPAC1-(2,4-dichlorophenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(OCc3ccccc3)cc2)c1-c1ccccc1
InChIInChI=1S/C29H20Cl2N2O3/c30-22-13-16-25(24(31)17-22)33-28(26(27(32-33)29(34)35)20-9-5-2-6-10-20)21-11-14-23(15-12-21)36-18-19-7-3-1-4-8-19/h1-17H,18H2,(H,34,35)
InChIKeyBGUSTVREHXTNGJ-UHFFFAOYSA-N
MW515.40 g/mol
LogP7.79
Rot. Bonds7

About 1-(2,4-dichlorophenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxylic acid

1-(2,4-dichlorophenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxylic acid (PubChem CID 68802770) has the molecular formula C29H20Cl2N2O3 and a molecular weight of 515.40 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxylic acid
PubChem CID68802770
Molecular FormulaC29H20Cl2N2O3
Molecular Weight515.40 g/mol
Exact Mass514.09
IUPAC Name1-(2,4-dichlorophenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(OCc3ccccc3)cc2)c1-c1ccccc1
InChIInChI=1S/C29H20Cl2N2O3/c30-22-13-16-25(24(31)17-22)33-28(26(27(32-33)29(34)35)20-9-5-2-6-10-20)21-11-14-23(15-12-21)36-18-19-7-3-1-4-8-19/h1-17H,18H2,(H,34,35)
InChIKeyBGUSTVREHXTNGJ-UHFFFAOYSA-N
XLogP7.79
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.40
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(2,4-dichlorophenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxylic acid (CID 68802770) is 1-(2,4-dichlorophenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2,4-dichlorophenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxylic acid is O=C(O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(OCc3ccccc3)cc2)c1-c1ccccc1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxylic acid?
The InChIKey is BGUSTVREHXTNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2N2O3/c30-22-13-16-25(24(31)17-22)33-28(26(27(32-33)29(34)35)20-9-5-2-6-10-20)21-11-14-23(15-12-21)36-18-19-7-3-1-4-8-19/h1-17H,18H2,(H,34,35).
What are the key properties of 1-(2,4-dichlorophenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxylic acid?
1-(2,4-dichlorophenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxylic acid has a molecular weight of 515.40 g/mol, XLogP of 7.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 68802770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).