4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid

C26H21ClN2O5 — CID 10050696

IUPAC4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid
SMILESCOc1cccc(Cn2nc(-c3ccccc3)c(Cc3cc4c(cc3Cl)OCO4)c2C(=O)O)c1
InChIInChI=1S/C26H21ClN2O5/c1-32-19-9-5-6-16(10-19)14-29-25(26(30)31)20(24(28-29)17-7-3-2-4-8-17)11-18-12-22-23(13-21(18)27)34-15-33-22/h2-10,12-13H,11,14-15H2,1H3,(H,30,31)
InChIKeyFGOULBWWTIMGSP-UHFFFAOYSA-N
MW476.92 g/mol
LogP5.28
Rot. Bonds7

About 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid

4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid (PubChem CID 10050696) has the molecular formula C26H21ClN2O5 and a molecular weight of 476.92 g/mol. Its IUPAC name is 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid
PubChem CID10050696
Molecular FormulaC26H21ClN2O5
Molecular Weight476.92 g/mol
Exact Mass476.11
IUPAC Name4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid
SMILESCOc1cccc(Cn2nc(-c3ccccc3)c(Cc3cc4c(cc3Cl)OCO4)c2C(=O)O)c1
InChIInChI=1S/C26H21ClN2O5/c1-32-19-9-5-6-16(10-19)14-29-25(26(30)31)20(24(28-29)17-7-3-2-4-8-17)11-18-12-22-23(13-21(18)27)34-15-33-22/h2-10,12-13H,11,14-15H2,1H3,(H,30,31)
InChIKeyFGOULBWWTIMGSP-UHFFFAOYSA-N
XLogP5.28
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.92
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid (CID 10050696) is 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid is COc1cccc(Cn2nc(-c3ccccc3)c(Cc3cc4c(cc3Cl)OCO4)c2C(=O)O)c1.
What is the InChIKey of 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid?
The InChIKey is FGOULBWWTIMGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O5/c1-32-19-9-5-6-16(10-19)14-29-25(26(30)31)20(24(28-29)17-7-3-2-4-8-17)11-18-12-22-23(13-21(18)27)34-15-33-22/h2-10,12-13H,11,14-15H2,1H3,(H,30,31).
What are the key properties of 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid?
4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid has a molecular weight of 476.92 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid is sourced from PubChem (CID 10050696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).