2-[3-[4-(4-propoxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]pyridine-4-carboxylic acid

C32H25N5O3 — CID 177237061

IUPAC2-[3-[4-(4-propoxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]pyridine-4-carboxylic acid
SMILESCCCOc1ccc(-c2ccc(-c3cc(-c4ccc5nccnc5c4)n(-c4cc(C(=O)O)ccn4)n3)cc2)cc1
InChIInChI=1S/C32H25N5O3/c1-2-17-40-26-10-7-22(8-11-26)21-3-5-23(6-4-21)28-20-30(24-9-12-27-29(18-24)34-16-15-33-27)37(36-28)31-19-25(32(38)39)13-14-35-31/h3-16,18-20H,2,17H2,1H3,(H,38,39)
InChIKeyKLRWCRTZWQLHIX-UHFFFAOYSA-N
MW527.58 g/mol
LogP6.70
Rot. Bonds8

About 2-[3-[4-(4-propoxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]pyridine-4-carboxylic acid

2-[3-[4-(4-propoxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]pyridine-4-carboxylic acid (PubChem CID 177237061) has the molecular formula C32H25N5O3 and a molecular weight of 527.58 g/mol. Its IUPAC name is 2-[3-[4-(4-propoxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[4-(4-propoxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]pyridine-4-carboxylic acid
PubChem CID177237061
Molecular FormulaC32H25N5O3
Molecular Weight527.58 g/mol
Exact Mass527.20
IUPAC Name2-[3-[4-(4-propoxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]pyridine-4-carboxylic acid
SMILESCCCOc1ccc(-c2ccc(-c3cc(-c4ccc5nccnc5c4)n(-c4cc(C(=O)O)ccn4)n3)cc2)cc1
InChIInChI=1S/C32H25N5O3/c1-2-17-40-26-10-7-22(8-11-26)21-3-5-23(6-4-21)28-20-30(24-9-12-27-29(18-24)34-16-15-33-27)37(36-28)31-19-25(32(38)39)13-14-35-31/h3-16,18-20H,2,17H2,1H3,(H,38,39)
InChIKeyKLRWCRTZWQLHIX-UHFFFAOYSA-N
XLogP6.70
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-quinoxalin-6-yl-3-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]pyrazol-1-yl]benzoic acid
CID 177236989
3-[5-(4-phenylphenyl)-3-quinoxalin-6-ylpyrazol-1-yl]benzoic acid
CID 177237060
2-(4-ethoxyphenyl)pyridine-4-carboxylic acid
CID 50999400
2-[5-[2-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 90211025
3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid
CID 177237137
1-[4-[4-(4-propoxyphenyl)phenyl]phenyl]ethanone
CID 59457885
4-acetyl-2-methyl-6-(4-propoxyphenyl)pyridazin-3-one
CID 82444386
2-[4-(4-propoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
CID 153380378
3-chloro-5-(4-propoxyphenyl)benzoic acid
CID 107957184
4-(2-hydroxypropan-2-yl)-2-methyl-6-(4-propoxyphenyl)pyridazin-3-one
CID 82444384
6-(4-pentoxyphenyl)pyridine-3-carboxylic acid
CID 12576503
N-(4-butoxyphenyl)-4-(3,5-diphenylpyrazol-1-yl)benzamide
CID 4862276

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-propoxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[3-[4-(4-propoxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]pyridine-4-carboxylic acid (CID 177237061) is 2-[3-[4-(4-propoxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[3-[4-(4-propoxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[3-[4-(4-propoxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]pyridine-4-carboxylic acid is CCCOc1ccc(-c2ccc(-c3cc(-c4ccc5nccnc5c4)n(-c4cc(C(=O)O)ccn4)n3)cc2)cc1.
What is the InChIKey of 2-[3-[4-(4-propoxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]pyridine-4-carboxylic acid?
The InChIKey is KLRWCRTZWQLHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N5O3/c1-2-17-40-26-10-7-22(8-11-26)21-3-5-23(6-4-21)28-20-30(24-9-12-27-29(18-24)34-16-15-33-27)37(36-28)31-19-25(32(38)39)13-14-35-31/h3-16,18-20H,2,17H2,1H3,(H,38,39).
What are the key properties of 2-[3-[4-(4-propoxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]pyridine-4-carboxylic acid?
2-[3-[4-(4-propoxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]pyridine-4-carboxylic acid has a molecular weight of 527.58 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-propoxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 177237061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).