2-[3,5-diethyl-1-[[4-[(3-fluorophenyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid

C23H24FN3O3 — CID 66707524

IUPAC2-[3,5-diethyl-1-[[4-[(3-fluorophenyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(C(=O)Nc3cccc(F)c3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C23H24FN3O3/c1-3-20-19(13-22(28)29)21(4-2)27(26-20)14-15-8-10-16(11-9-15)23(30)25-18-7-5-6-17(24)12-18/h5-12H,3-4,13-14H2,1-2H3,(H,25,30)(H,28,29)
InChIKeyOYYYINNUCIYRJO-UHFFFAOYSA-N
MW409.46 g/mol
LogP4.07
Rot. Bonds8

About 2-[3,5-diethyl-1-[[4-[(3-fluorophenyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid

2-[3,5-diethyl-1-[[4-[(3-fluorophenyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 66707524) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is 2-[3,5-diethyl-1-[[4-[(3-fluorophenyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-diethyl-1-[[4-[(3-fluorophenyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID66707524
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name2-[3,5-diethyl-1-[[4-[(3-fluorophenyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(C(=O)Nc3cccc(F)c3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C23H24FN3O3/c1-3-20-19(13-22(28)29)21(4-2)27(26-20)14-15-8-10-16(11-9-15)23(30)25-18-7-5-6-17(24)12-18/h5-12H,3-4,13-14H2,1-2H3,(H,25,30)(H,28,29)
InChIKeyOYYYINNUCIYRJO-UHFFFAOYSA-N
XLogP4.07
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-diethyl-1-[[4-[(3-fluorophenyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-diethyl-1-[[4-[(3-fluorophenyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid (CID 66707524) is 2-[3,5-diethyl-1-[[4-[(3-fluorophenyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-diethyl-1-[[4-[(3-fluorophenyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-diethyl-1-[[4-[(3-fluorophenyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(C(=O)Nc3cccc(F)c3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[3,5-diethyl-1-[[4-[(3-fluorophenyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is OYYYINNUCIYRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3/c1-3-20-19(13-22(28)29)21(4-2)27(26-20)14-15-8-10-16(11-9-15)23(30)25-18-7-5-6-17(24)12-18/h5-12H,3-4,13-14H2,1-2H3,(H,25,30)(H,28,29).
What are the key properties of 2-[3,5-diethyl-1-[[4-[(3-fluorophenyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-diethyl-1-[[4-[(3-fluorophenyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 409.46 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-diethyl-1-[[4-[(3-fluorophenyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 66707524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).