3-[3,5-bis(phenylmethoxy)phenyl]-1H-pyrazole-5-carboxylic acid

C24H20N2O4 — CID 4017523

IUPAC3-[3,5-bis(phenylmethoxy)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)n[nH]1
InChIInChI=1S/C24H20N2O4/c27-24(28)23-14-22(25-26-23)19-11-20(29-15-17-7-3-1-4-8-17)13-21(12-19)30-16-18-9-5-2-6-10-18/h1-14H,15-16H2,(H,25,26)(H,27,28)
InChIKeyDOTSYUPTCKZEDA-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.93
Rot. Bonds8

About 3-[3,5-bis(phenylmethoxy)phenyl]-1H-pyrazole-5-carboxylic acid

3-[3,5-bis(phenylmethoxy)phenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 4017523) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is 3-[3,5-bis(phenylmethoxy)phenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3,5-bis(phenylmethoxy)phenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID4017523
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name3-[3,5-bis(phenylmethoxy)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)n[nH]1
InChIInChI=1S/C24H20N2O4/c27-24(28)23-14-22(25-26-23)19-11-20(29-15-17-7-3-1-4-8-17)13-21(12-19)30-16-18-9-5-2-6-10-18/h1-14H,15-16H2,(H,25,26)(H,27,28)
InChIKeyDOTSYUPTCKZEDA-UHFFFAOYSA-N
XLogP4.93
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(phenylmethoxy)phenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[3,5-bis(phenylmethoxy)phenyl]-1H-pyrazole-5-carboxylic acid (CID 4017523) is 3-[3,5-bis(phenylmethoxy)phenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[3,5-bis(phenylmethoxy)phenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[3,5-bis(phenylmethoxy)phenyl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)n[nH]1.
What is the InChIKey of 3-[3,5-bis(phenylmethoxy)phenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is DOTSYUPTCKZEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4/c27-24(28)23-14-22(25-26-23)19-11-20(29-15-17-7-3-1-4-8-17)13-21(12-19)30-16-18-9-5-2-6-10-18/h1-14H,15-16H2,(H,25,26)(H,27,28).
What are the key properties of 3-[3,5-bis(phenylmethoxy)phenyl]-1H-pyrazole-5-carboxylic acid?
3-[3,5-bis(phenylmethoxy)phenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 400.43 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(phenylmethoxy)phenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 4017523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).