4-[5-(3,5-dichlorophenyl)-1-phenylpyrazol-3-yl]butanoic acid

C19H16Cl2N2O2 — CID 164623116

IUPAC4-[5-(3,5-dichlorophenyl)-1-phenylpyrazol-3-yl]butanoic acid
SMILESO=C(O)CCCc1cc(-c2cc(Cl)cc(Cl)c2)n(-c2ccccc2)n1
InChIInChI=1S/C19H16Cl2N2O2/c20-14-9-13(10-15(21)11-14)18-12-16(5-4-8-19(24)25)22-23(18)17-6-2-1-3-7-17/h1-3,6-7,9-12H,4-5,8H2,(H,24,25)
InChIKeyKAAUESYUFSCCBA-UHFFFAOYSA-N
MW375.26 g/mol
LogP5.25
Rot. Bonds6

About 4-[5-(3,5-dichlorophenyl)-1-phenylpyrazol-3-yl]butanoic acid

4-[5-(3,5-dichlorophenyl)-1-phenylpyrazol-3-yl]butanoic acid (PubChem CID 164623116) has the molecular formula C19H16Cl2N2O2 and a molecular weight of 375.26 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-1-phenylpyrazol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-1-phenylpyrazol-3-yl]butanoic acid
PubChem CID164623116
Molecular FormulaC19H16Cl2N2O2
Molecular Weight375.26 g/mol
Exact Mass374.06
IUPAC Name4-[5-(3,5-dichlorophenyl)-1-phenylpyrazol-3-yl]butanoic acid
SMILESO=C(O)CCCc1cc(-c2cc(Cl)cc(Cl)c2)n(-c2ccccc2)n1
InChIInChI=1S/C19H16Cl2N2O2/c20-14-9-13(10-15(21)11-14)18-12-16(5-4-8-19(24)25)22-23(18)17-6-2-1-3-7-17/h1-3,6-7,9-12H,4-5,8H2,(H,24,25)
InChIKeyKAAUESYUFSCCBA-UHFFFAOYSA-N
XLogP5.25
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.26
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-1-phenylpyrazol-3-yl]butanoic acid?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-1-phenylpyrazol-3-yl]butanoic acid (CID 164623116) is 4-[5-(3,5-dichlorophenyl)-1-phenylpyrazol-3-yl]butanoic acid.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-1-phenylpyrazol-3-yl]butanoic acid?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-1-phenylpyrazol-3-yl]butanoic acid is O=C(O)CCCc1cc(-c2cc(Cl)cc(Cl)c2)n(-c2ccccc2)n1.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-1-phenylpyrazol-3-yl]butanoic acid?
The InChIKey is KAAUESYUFSCCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O2/c20-14-9-13(10-15(21)11-14)18-12-16(5-4-8-19(24)25)22-23(18)17-6-2-1-3-7-17/h1-3,6-7,9-12H,4-5,8H2,(H,24,25).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-1-phenylpyrazol-3-yl]butanoic acid?
4-[5-(3,5-dichlorophenyl)-1-phenylpyrazol-3-yl]butanoic acid has a molecular weight of 375.26 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-1-phenylpyrazol-3-yl]butanoic acid is sourced from PubChem (CID 164623116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).