2-[1-[[2-fluoro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C23H23FN2O4 — CID 58071829

IUPAC2-[1-[[2-fluoro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(CC(=O)OCc3ccccc3)cc2F)c(C)c1CC(=O)O
InChIInChI=1S/C23H23FN2O4/c1-15-20(12-22(27)28)16(2)26(25-15)13-19-9-8-18(10-21(19)24)11-23(29)30-14-17-6-4-3-5-7-17/h3-10H,11-14H2,1-2H3,(H,27,28)
InChIKeyIPHTVFCDABOWRA-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.60
Rot. Bonds8

About 2-[1-[[2-fluoro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[2-fluoro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 58071829) has the molecular formula C23H23FN2O4 and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-[1-[[2-fluoro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-fluoro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID58071829
Molecular FormulaC23H23FN2O4
Molecular Weight410.45 g/mol
Exact Mass410.16
IUPAC Name2-[1-[[2-fluoro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(CC(=O)OCc3ccccc3)cc2F)c(C)c1CC(=O)O
InChIInChI=1S/C23H23FN2O4/c1-15-20(12-22(27)28)16(2)26(25-15)13-19-9-8-18(10-21(19)24)11-23(29)30-14-17-6-4-3-5-7-17/h3-10H,11-14H2,1-2H3,(H,27,28)
InChIKeyIPHTVFCDABOWRA-UHFFFAOYSA-N
XLogP3.60
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 3-phenyl-1-(phenylmethyl)-1H-pyrazole-5-carboxylate
CID 3403603
methyl 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzenecarboxylate
CID 1485771
Ethyl 4-[1-[(2-fluorophenyl)methyl]indazol-3-yl]benzoate
CID 23120782
2-[1-[(2-Benzylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
CID 67608154
[1-(4-Benzyloxycarbonylamino-benzyl)-3,5-diethyl-1H-pyrazol-4-yl]-acetic acid
CID 58071782
Ethyl 1-benzyl-3-p-tolyl-1H-pyrazole-5-carboxylate
CID 15990984
Ethyl 4-[1-[(4-fluorophenyl)methyl]indazol-3-yl]benzoate
CID 44451675
Ethyl 4-[1-[(3-fluorophenyl)methyl]indazol-3-yl]benzoate
CID 44451701
2-(3,5-dimethyl-1H-pyrazol-1-yl)cyclohexyl 2-fluorobenzoate
CID 3832966
2-[5-Methyl-3-phenyl-1-[(2-phenylphenyl)methyl]pyrazol-4-yl]acetic acid
CID 67607174
(3,5-Dimethyl-1-{4-[(E)-2-(4-trifluoromethyl-phenyl)-vinyl]-benzyl}-1H-pyrazol-4-yl)-acetic acid
CID 58071668
2-[3,5-Dimethyl-1-[[4-(1-phenoxyethyl)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071750

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-fluoro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[2-fluoro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 58071829) is 2-[1-[[2-fluoro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2-fluoro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[2-fluoro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(CC(=O)OCc3ccccc3)cc2F)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[2-fluoro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is IPHTVFCDABOWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O4/c1-15-20(12-22(27)28)16(2)26(25-15)13-19-9-8-18(10-21(19)24)11-23(29)30-14-17-6-4-3-5-7-17/h3-10H,11-14H2,1-2H3,(H,27,28).
What are the key properties of 2-[1-[[2-fluoro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[2-fluoro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 410.45 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-fluoro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).