4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]benzoic acid

C33H28N4O3 — CID 177237011

IUPAC4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESCC(C)Oc1ccc(-c2ccc(C3=NN(c4ccc(C(=O)O)cc4)C(c4ccc5nccnc5c4)C3)cc2)cc1
InChIInChI=1S/C33H28N4O3/c1-21(2)40-28-14-9-23(10-15-28)22-3-5-24(6-4-22)30-20-32(26-11-16-29-31(19-26)35-18-17-34-29)37(36-30)27-12-7-25(8-13-27)33(38)39/h3-19,21,32H,20H2,1-2H3,(H,38,39)
InChIKeyKSRQNPYCOCGKAS-UHFFFAOYSA-N
MW528.61 g/mol
LogP7.14
Rot. Bonds7

About 4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]benzoic acid

4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]benzoic acid (PubChem CID 177237011) has the molecular formula C33H28N4O3 and a molecular weight of 528.61 g/mol. Its IUPAC name is 4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]benzoic acid
PubChem CID177237011
Molecular FormulaC33H28N4O3
Molecular Weight528.61 g/mol
Exact Mass528.22
IUPAC Name4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESCC(C)Oc1ccc(-c2ccc(C3=NN(c4ccc(C(=O)O)cc4)C(c4ccc5nccnc5c4)C3)cc2)cc1
InChIInChI=1S/C33H28N4O3/c1-21(2)40-28-14-9-23(10-15-28)22-3-5-24(6-4-22)30-20-32(26-11-16-29-31(19-26)35-18-17-34-29)37(36-30)27-12-7-25(8-13-27)33(38)39/h3-19,21,32H,20H2,1-2H3,(H,38,39)
InChIKeyKSRQNPYCOCGKAS-UHFFFAOYSA-N
XLogP7.14
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]benzoic acid?
The IUPAC name of 4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]benzoic acid (CID 177237011) is 4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]benzoic acid is CC(C)Oc1ccc(-c2ccc(C3=NN(c4ccc(C(=O)O)cc4)C(c4ccc5nccnc5c4)C3)cc2)cc1.
What is the InChIKey of 4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]benzoic acid?
The InChIKey is KSRQNPYCOCGKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O3/c1-21(2)40-28-14-9-23(10-15-28)22-3-5-24(6-4-22)30-20-32(26-11-16-29-31(19-26)35-18-17-34-29)37(36-30)27-12-7-25(8-13-27)33(38)39/h3-19,21,32H,20H2,1-2H3,(H,38,39).
What are the key properties of 4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]benzoic acid?
4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]benzoic acid has a molecular weight of 528.61 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]benzoic acid is sourced from PubChem (CID 177237011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).