2-[1-[(4-fluoro-2-piperazin-1-ylsulfonylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid

C23H25FN4O4S — CID 67607812

IUPAC2-[1-[(4-fluoro-2-piperazin-1-ylsulfonylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccc(F)cc1S(=O)(=O)N1CCNCC1
InChIInChI=1S/C23H25FN4O4S/c1-16-20(14-22(29)30)23(17-5-3-2-4-6-17)26-28(16)15-18-7-8-19(24)13-21(18)33(31,32)27-11-9-25-10-12-27/h2-8,13,25H,9-12,14-15H2,1H3,(H,29,30)
InChIKeyDOIQKQKSTXYUBF-UHFFFAOYSA-N
MW472.54 g/mol
LogP2.27
Rot. Bonds7

About 2-[1-[(4-fluoro-2-piperazin-1-ylsulfonylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid

2-[1-[(4-fluoro-2-piperazin-1-ylsulfonylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid (PubChem CID 67607812) has the molecular formula C23H25FN4O4S and a molecular weight of 472.54 g/mol. Its IUPAC name is 2-[1-[(4-fluoro-2-piperazin-1-ylsulfonylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-fluoro-2-piperazin-1-ylsulfonylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
PubChem CID67607812
Molecular FormulaC23H25FN4O4S
Molecular Weight472.54 g/mol
Exact Mass472.16
IUPAC Name2-[1-[(4-fluoro-2-piperazin-1-ylsulfonylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccc(F)cc1S(=O)(=O)N1CCNCC1
InChIInChI=1S/C23H25FN4O4S/c1-16-20(14-22(29)30)23(17-5-3-2-4-6-17)26-28(16)15-18-7-8-19(24)13-21(18)33(31,32)27-11-9-25-10-12-27/h2-8,13,25H,9-12,14-15H2,1H3,(H,29,30)
InChIKeyDOIQKQKSTXYUBF-UHFFFAOYSA-N
XLogP2.27
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluoro-2-piperazin-1-ylsulfonylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[(4-fluoro-2-piperazin-1-ylsulfonylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid (CID 67607812) is 2-[1-[(4-fluoro-2-piperazin-1-ylsulfonylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-fluoro-2-piperazin-1-ylsulfonylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-fluoro-2-piperazin-1-ylsulfonylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid is Cc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccc(F)cc1S(=O)(=O)N1CCNCC1.
What is the InChIKey of 2-[1-[(4-fluoro-2-piperazin-1-ylsulfonylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid?
The InChIKey is DOIQKQKSTXYUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O4S/c1-16-20(14-22(29)30)23(17-5-3-2-4-6-17)26-28(16)15-18-7-8-19(24)13-21(18)33(31,32)27-11-9-25-10-12-27/h2-8,13,25H,9-12,14-15H2,1H3,(H,29,30).
What are the key properties of 2-[1-[(4-fluoro-2-piperazin-1-ylsulfonylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid?
2-[1-[(4-fluoro-2-piperazin-1-ylsulfonylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid has a molecular weight of 472.54 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluoro-2-piperazin-1-ylsulfonylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 67607812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).