1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid

C27H24FN3O2 — CID 91037937

IUPAC1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1cn[nH]c1)c1ccc(F)c(-c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C27H24FN3O2/c28-24-13-12-21(26(22-16-29-30-17-22)31-14-4-7-25(31)27(32)33)15-23(24)20-10-8-19(9-11-20)18-5-2-1-3-6-18/h1-3,5-6,8-13,15-17,25-26H,4,7,14H2,(H,29,30)(H,32,33)
InChIKeyFLNAUMULBSNNHX-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.52
Rot. Bonds6

About 1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid

1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 91037937) has the molecular formula C27H24FN3O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is 1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID91037937
Molecular FormulaC27H24FN3O2
Molecular Weight441.51 g/mol
Exact Mass441.19
IUPAC Name1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1cn[nH]c1)c1ccc(F)c(-c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C27H24FN3O2/c28-24-13-12-21(26(22-16-29-30-17-22)31-14-4-7-25(31)27(32)33)15-23(24)20-10-8-19(9-11-20)18-5-2-1-3-6-18/h1-3,5-6,8-13,15-17,25-26H,4,7,14H2,(H,29,30)(H,32,33)
InChIKeyFLNAUMULBSNNHX-UHFFFAOYSA-N
XLogP5.52
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]piperidin-4-one
CID 91467075
2-[[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino]acetamide
CID 91457498
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5035806
1-[(4-chlorophenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3631454
1-[(3-phenoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 5227464
1-[bis(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4650052
1-[(4-ethoxyphenyl)-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5219331
1-[(2,5-dimethylphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4009296
1-[(3-fluoro-4-methoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 4202858
1-[(4-methylphenyl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4558158
1-[(3-chlorophenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 5023473
1-[(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3926081

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid (CID 91037937) is 1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(c1cn[nH]c1)c1ccc(F)c(-c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of 1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FLNAUMULBSNNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O2/c28-24-13-12-21(26(22-16-29-30-17-22)31-14-4-7-25(31)27(32)33)15-23(24)20-10-8-19(9-11-20)18-5-2-1-3-6-18/h1-3,5-6,8-13,15-17,25-26H,4,7,14H2,(H,29,30)(H,32,33).
What are the key properties of 1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid?
1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 441.51 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 91037937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).