3-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-1H-pyrazole-5-carboxylic acid

C21H16FN3O2 — CID 5278356

IUPAC3-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cn(Cc3ccc(F)cc3)cc2-c2ccccc2)n[nH]1
InChIInChI=1S/C21H16FN3O2/c22-16-8-6-14(7-9-16)11-25-12-17(15-4-2-1-3-5-15)18(13-25)19-10-20(21(26)27)24-23-19/h1-10,12-13H,11H2,(H,23,24)(H,26,27)
InChIKeyUYBDGMZOPHQOFZ-UHFFFAOYSA-N
MW361.38 g/mol
LogP4.43
Rot. Bonds5

About 3-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-1H-pyrazole-5-carboxylic acid

3-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-1H-pyrazole-5-carboxylic acid (PubChem CID 5278356) has the molecular formula C21H16FN3O2 and a molecular weight of 361.38 g/mol. Its IUPAC name is 3-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-1H-pyrazole-5-carboxylic acid
PubChem CID5278356
Molecular FormulaC21H16FN3O2
Molecular Weight361.38 g/mol
Exact Mass361.12
IUPAC Name3-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cn(Cc3ccc(F)cc3)cc2-c2ccccc2)n[nH]1
InChIInChI=1S/C21H16FN3O2/c22-16-8-6-14(7-9-16)11-25-12-17(15-4-2-1-3-5-15)18(13-25)19-10-20(21(26)27)24-23-19/h1-10,12-13H,11H2,(H,23,24)(H,26,27)
InChIKeyUYBDGMZOPHQOFZ-UHFFFAOYSA-N
XLogP4.43
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxylic acid
CID 644947
5-(1H-indol-3-yl)-1H-pyrazole-3-carboxylic acid
CID 3833115
3-(1-Ethyl-1h-Indol-3-Yl)-1-Methyl-1h-Pyrazole-5-Carboxylic Acid
CID 122164592
5-(2-fluoropyridin-3-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid, hydrochloride
CID 12003791
4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoic acid
CID 45487437
3-(1-ethylindol-3-yl)-1H-pyrazole-5-carboxylic acid
CID 20109894
5-(2-fluoro-3-pyridinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid;hydrobromide
CID 52947887
5-methyl-4-[(3-pyridin-4-ylphenyl)methyl]-1H-pyrazole-3-carboxylic acid
CID 71455285
5-methyl-4-[(3-pyridin-3-ylphenyl)methyl]-1H-pyrazole-3-carboxylic acid
CID 71458925
methyl 3-(1-ethylindol-3-yl)-1H-pyrazole-5-carboxylate
CID 71489159
hCA XII-IN-2c
CID 145965551
3-(1-butylindol-3-yl)-1H-pyrazole-5-carboxylic acid
CID 145974412

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-1H-pyrazole-5-carboxylic acid (CID 5278356) is 3-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2cn(Cc3ccc(F)cc3)cc2-c2ccccc2)n[nH]1.
What is the InChIKey of 3-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is UYBDGMZOPHQOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2/c22-16-8-6-14(7-9-16)11-25-12-17(15-4-2-1-3-5-15)18(13-25)19-10-20(21(26)27)24-23-19/h1-10,12-13H,11H2,(H,23,24)(H,26,27).
What are the key properties of 3-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-1H-pyrazole-5-carboxylic acid?
3-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 361.38 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 5278356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).