2,2-bis[3,5-bis(2-propan-2-yloxyphenyl)pyrazol-1-yl]acetic acid

C44H48N4O6 — CID 102598668

IUPAC2,2-bis[3,5-bis(2-propan-2-yloxyphenyl)pyrazol-1-yl]acetic acid
SMILESCC(C)Oc1ccccc1-c1cc(-c2ccccc2OC(C)C)n(C(C(=O)O)n2nc(-c3ccccc3OC(C)C)cc2-c2ccccc2OC(C)C)n1
InChIInChI=1S/C44H48N4O6/c1-27(2)51-39-21-13-9-17-31(39)35-25-37(33-19-11-15-23-41(33)53-29(5)6)47(45-35)43(44(49)50)48-38(34-20-12-16-24-42(34)54-30(7)8)26-36(46-48)32-18-10-14-22-40(32)52-28(3)4/h9-30,43H,1-8H3,(H,49,50)
InChIKeyYGFRDTBOXNFESC-UHFFFAOYSA-N
MW728.89 g/mol
LogP10.03
Rot. Bonds15

About 2,2-bis[3,5-bis(2-propan-2-yloxyphenyl)pyrazol-1-yl]acetic acid

2,2-bis[3,5-bis(2-propan-2-yloxyphenyl)pyrazol-1-yl]acetic acid (PubChem CID 102598668) has the molecular formula C44H48N4O6 and a molecular weight of 728.89 g/mol. Its IUPAC name is 2,2-bis[3,5-bis(2-propan-2-yloxyphenyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2,2-bis[3,5-bis(2-propan-2-yloxyphenyl)pyrazol-1-yl]acetic acid
PubChem CID102598668
Molecular FormulaC44H48N4O6
Molecular Weight728.89 g/mol
Exact Mass728.36
IUPAC Name2,2-bis[3,5-bis(2-propan-2-yloxyphenyl)pyrazol-1-yl]acetic acid
SMILESCC(C)Oc1ccccc1-c1cc(-c2ccccc2OC(C)C)n(C(C(=O)O)n2nc(-c3ccccc3OC(C)C)cc2-c2ccccc2OC(C)C)n1
InChIInChI=1S/C44H48N4O6/c1-27(2)51-39-21-13-9-17-31(39)35-25-37(33-19-11-15-23-41(33)53-29(5)6)47(45-35)43(44(49)50)48-38(34-20-12-16-24-42(34)54-30(7)8)26-36(46-48)32-18-10-14-22-40(32)52-28(3)4/h9-30,43H,1-8H3,(H,49,50)
InChIKeyYGFRDTBOXNFESC-UHFFFAOYSA-N
XLogP10.03
TPSA109.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.89
LogP ≤ 510.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2,2-bis[3,5-bis(2-propan-2-yloxyphenyl)pyrazol-1-yl]acetic acid with MolForge

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Related Compounds

5-(2-propan-2-yloxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole-3-carboxylic acid
CID 82166852
3-(2-propan-2-yloxyphenyl)-1H-pyridazin-6-one
CID 106519316
4-[4-(2-propan-2-yloxyphenyl)phenoxy]butanoic acid
CID 87055143
3,5-bis(2-methoxyphenyl)-1-methylpyrazole
CID 19586953
5-(2-propan-2-yloxyphenyl)-1,2,4-triazin-3-amine
CID 68627887
1-(5-methyl-1-phenylpyrazol-3-yl)-3-(2-propan-2-yloxyphenyl)urea
CID 154794214
2-methyl-6-[2-(2-methylpropoxy)phenyl]-3-oxopyridazine-4-carboxylic acid
CID 82444166
1-[2-[4-(2-propan-2-yloxyphenyl)phenyl]quinolin-4-yl]piperidine-4-carboxylic acid
CID 143206570
4-acetyl-6-(2-methoxyphenyl)-2-methylpyridazin-3-one
CID 82444114
carbonic acid;bis(2-propan-2-yloxybenzoic acid)
CID 66629297
3-methoxy-2-(2-propan-2-yloxyphenyl)benzoic acid
CID 19594924
2-[4-methoxy-3-[5-(2-methoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]phenyl]acetic acid
CID 110160779

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[3,5-bis(2-propan-2-yloxyphenyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2,2-bis[3,5-bis(2-propan-2-yloxyphenyl)pyrazol-1-yl]acetic acid (CID 102598668) is 2,2-bis[3,5-bis(2-propan-2-yloxyphenyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2,2-bis[3,5-bis(2-propan-2-yloxyphenyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2,2-bis[3,5-bis(2-propan-2-yloxyphenyl)pyrazol-1-yl]acetic acid is CC(C)Oc1ccccc1-c1cc(-c2ccccc2OC(C)C)n(C(C(=O)O)n2nc(-c3ccccc3OC(C)C)cc2-c2ccccc2OC(C)C)n1.
What is the InChIKey of 2,2-bis[3,5-bis(2-propan-2-yloxyphenyl)pyrazol-1-yl]acetic acid?
The InChIKey is YGFRDTBOXNFESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N4O6/c1-27(2)51-39-21-13-9-17-31(39)35-25-37(33-19-11-15-23-41(33)53-29(5)6)47(45-35)43(44(49)50)48-38(34-20-12-16-24-42(34)54-30(7)8)26-36(46-48)32-18-10-14-22-40(32)52-28(3)4/h9-30,43H,1-8H3,(H,49,50).
What are the key properties of 2,2-bis[3,5-bis(2-propan-2-yloxyphenyl)pyrazol-1-yl]acetic acid?
2,2-bis[3,5-bis(2-propan-2-yloxyphenyl)pyrazol-1-yl]acetic acid has a molecular weight of 728.89 g/mol, XLogP of 10.03, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[3,5-bis(2-propan-2-yloxyphenyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 102598668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).