3-[2,4-bis[(4-chlorophenyl)methoxy]phenyl]-1-butylpyrazole-5-carboxylic acid

C28H26Cl2N2O4 — CID 24864086

IUPAC3-[2,4-bis[(4-chlorophenyl)methoxy]phenyl]-1-butylpyrazole-5-carboxylic acid
SMILESCCCCn1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2OCc2ccc(Cl)cc2)cc1C(=O)O
InChIInChI=1S/C28H26Cl2N2O4/c1-2-3-14-32-26(28(33)34)16-25(31-32)24-13-12-23(35-17-19-4-8-21(29)9-5-19)15-27(24)36-18-20-6-10-22(30)11-7-20/h4-13,15-16H,2-3,14,17-18H2,1H3,(H,33,34)
InChIKeyGUXZTURICDZRGO-UHFFFAOYSA-N
MW525.43 g/mol
LogP7.51
Rot. Bonds11

About 3-[2,4-bis[(4-chlorophenyl)methoxy]phenyl]-1-butylpyrazole-5-carboxylic acid

3-[2,4-bis[(4-chlorophenyl)methoxy]phenyl]-1-butylpyrazole-5-carboxylic acid (PubChem CID 24864086) has the molecular formula C28H26Cl2N2O4 and a molecular weight of 525.43 g/mol. Its IUPAC name is 3-[2,4-bis[(4-chlorophenyl)methoxy]phenyl]-1-butylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2,4-bis[(4-chlorophenyl)methoxy]phenyl]-1-butylpyrazole-5-carboxylic acid
PubChem CID24864086
Molecular FormulaC28H26Cl2N2O4
Molecular Weight525.43 g/mol
Exact Mass524.13
IUPAC Name3-[2,4-bis[(4-chlorophenyl)methoxy]phenyl]-1-butylpyrazole-5-carboxylic acid
SMILESCCCCn1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2OCc2ccc(Cl)cc2)cc1C(=O)O
InChIInChI=1S/C28H26Cl2N2O4/c1-2-3-14-32-26(28(33)34)16-25(31-32)24-13-12-23(35-17-19-4-8-21(29)9-5-19)15-27(24)36-18-20-6-10-22(30)11-7-20/h4-13,15-16H,2-3,14,17-18H2,1H3,(H,33,34)
InChIKeyGUXZTURICDZRGO-UHFFFAOYSA-N
XLogP7.51
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.43
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[5-Chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11418874
1-[[2-[(2,4-Dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11257814
1-[[2-[(2,4-Dichlorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11281276
4-[3-(2,4-Dimethoxyphenyl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid
CID 2084071
2-(2-Carboxymethoxy-4-methoxy-benzyl)-4-(6-chloro-benzo[1,3]dioxol-5-ylmethyl)-5-phenyl-2H-pyrazole-3-carboxylic acid
CID 44320777
Ethyl 3-(4-chlorophenyl)-1-(2-hydroxy-3-phenoxypropyl)pyrazole-5-carboxylate
CID 24767141
Ethyl 1-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-phenylpyrazole-5-carboxylate
CID 44420125
Ethyl1-(3-(4-chlorophenoxy)-2-hydroxypropyl)-3-(4-chlorophenyl)-1h-pyrazole-5-carboxylate
CID 44420145
1-Benzyl-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 15991008
Ethyl 3-(4-chlorophenyl)-1-[2-hydroxy-3-(2-methoxyphenoxy)propyl]pyrazole-5-carboxylate
CID 44420061
Ethyl 1-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-(4-methoxyphenyl)pyrazole-5-carboxylate
CID 44420068
ethyl 1-[(2E)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]-3-(4-methoxyphenyl)pyrazole-5-carboxylate
CID 49862832

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis[(4-chlorophenyl)methoxy]phenyl]-1-butylpyrazole-5-carboxylic acid?
The IUPAC name of 3-[2,4-bis[(4-chlorophenyl)methoxy]phenyl]-1-butylpyrazole-5-carboxylic acid (CID 24864086) is 3-[2,4-bis[(4-chlorophenyl)methoxy]phenyl]-1-butylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[2,4-bis[(4-chlorophenyl)methoxy]phenyl]-1-butylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-[2,4-bis[(4-chlorophenyl)methoxy]phenyl]-1-butylpyrazole-5-carboxylic acid is CCCCn1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2OCc2ccc(Cl)cc2)cc1C(=O)O.
What is the InChIKey of 3-[2,4-bis[(4-chlorophenyl)methoxy]phenyl]-1-butylpyrazole-5-carboxylic acid?
The InChIKey is GUXZTURICDZRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N2O4/c1-2-3-14-32-26(28(33)34)16-25(31-32)24-13-12-23(35-17-19-4-8-21(29)9-5-19)15-27(24)36-18-20-6-10-22(30)11-7-20/h4-13,15-16H,2-3,14,17-18H2,1H3,(H,33,34).
What are the key properties of 3-[2,4-bis[(4-chlorophenyl)methoxy]phenyl]-1-butylpyrazole-5-carboxylic acid?
3-[2,4-bis[(4-chlorophenyl)methoxy]phenyl]-1-butylpyrazole-5-carboxylic acid has a molecular weight of 525.43 g/mol, XLogP of 7.51, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis[(4-chlorophenyl)methoxy]phenyl]-1-butylpyrazole-5-carboxylic acid is sourced from PubChem (CID 24864086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).