5-amino-1-[4-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]phenyl]pyrazole-4-carboxylic acid

C26H22FN3O4 — CID 134149783

IUPAC5-amino-1-[4-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]phenyl]pyrazole-4-carboxylic acid
SMILESCOc1ccc(C(=O)C(Cc2ccc(-n3ncc(C(=O)O)c3N)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H22FN3O4/c1-34-21-12-6-18(7-13-21)24(31)22(17-4-8-19(27)9-5-17)14-16-2-10-20(11-3-16)30-25(28)23(15-29-30)26(32)33/h2-13,15,22H,14,28H2,1H3,(H,32,33)
InChIKeyZVCBYBGTWSDYIE-UHFFFAOYSA-N
MW459.48 g/mol
LogP4.51
Rot. Bonds8

About 5-amino-1-[4-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]phenyl]pyrazole-4-carboxylic acid

5-amino-1-[4-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]phenyl]pyrazole-4-carboxylic acid (PubChem CID 134149783) has the molecular formula C26H22FN3O4 and a molecular weight of 459.48 g/mol. Its IUPAC name is 5-amino-1-[4-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-[4-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]phenyl]pyrazole-4-carboxylic acid
PubChem CID134149783
Molecular FormulaC26H22FN3O4
Molecular Weight459.48 g/mol
Exact Mass459.16
IUPAC Name5-amino-1-[4-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]phenyl]pyrazole-4-carboxylic acid
SMILESCOc1ccc(C(=O)C(Cc2ccc(-n3ncc(C(=O)O)c3N)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H22FN3O4/c1-34-21-12-6-18(7-13-21)24(31)22(17-4-8-19(27)9-5-17)14-16-2-10-20(11-3-16)30-25(28)23(15-29-30)26(32)33/h2-13,15,22H,14,28H2,1H3,(H,32,33)
InChIKeyZVCBYBGTWSDYIE-UHFFFAOYSA-N
XLogP4.51
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[4-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-amino-1-[4-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]phenyl]pyrazole-4-carboxylic acid (CID 134149783) is 5-amino-1-[4-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-1-[4-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-amino-1-[4-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]phenyl]pyrazole-4-carboxylic acid is COc1ccc(C(=O)C(Cc2ccc(-n3ncc(C(=O)O)c3N)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 5-amino-1-[4-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]phenyl]pyrazole-4-carboxylic acid?
The InChIKey is ZVCBYBGTWSDYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O4/c1-34-21-12-6-18(7-13-21)24(31)22(17-4-8-19(27)9-5-17)14-16-2-10-20(11-3-16)30-25(28)23(15-29-30)26(32)33/h2-13,15,22H,14,28H2,1H3,(H,32,33).
What are the key properties of 5-amino-1-[4-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]phenyl]pyrazole-4-carboxylic acid?
5-amino-1-[4-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]phenyl]pyrazole-4-carboxylic acid has a molecular weight of 459.48 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[4-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 134149783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).