1-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carboxylic acid

C25H27FN2O4 — CID 58102901

IUPAC1-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carboxylic acid
SMILESCCCc1cc(C(=O)O)nn1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C25H27FN2O4/c1-5-8-18-14-22(23(29)30)27-28(18)15-17-12-11-16(13-21(17)26)19-9-6-7-10-20(19)24(31)32-25(2,3)4/h6-7,9-14H,5,8,15H2,1-4H3,(H,29,30)
InChIKeyWRKISJWUPBZVTP-UHFFFAOYSA-N
MW438.50 g/mol
LogP5.34
Rot. Bonds7

About 1-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carboxylic acid

1-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carboxylic acid (PubChem CID 58102901) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is 1-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carboxylic acid
PubChem CID58102901
Molecular FormulaC25H27FN2O4
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Name1-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carboxylic acid
SMILESCCCc1cc(C(=O)O)nn1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C25H27FN2O4/c1-5-8-18-14-22(23(29)30)27-28(18)15-17-12-11-16(13-21(17)26)19-9-6-7-10-20(19)24(31)32-25(2,3)4/h6-7,9-14H,5,8,15H2,1-4H3,(H,29,30)
InChIKeyWRKISJWUPBZVTP-UHFFFAOYSA-N
XLogP5.34
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.50
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carboxylic acid (CID 58102901) is 1-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carboxylic acid is CCCc1cc(C(=O)O)nn1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of 1-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carboxylic acid?
The InChIKey is WRKISJWUPBZVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4/c1-5-8-18-14-22(23(29)30)27-28(18)15-17-12-11-16(13-21(17)26)19-9-6-7-10-20(19)24(31)32-25(2,3)4/h6-7,9-14H,5,8,15H2,1-4H3,(H,29,30).
What are the key properties of 1-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carboxylic acid?
1-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carboxylic acid has a molecular weight of 438.50 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carboxylic acid is sourced from PubChem (CID 58102901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).