4-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1-phenylpyrazole-3-carboxylic acid

C22H22FN3O2 — CID 166253630

IUPAC4-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1-phenylpyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccccc2)cc1CN1CCCC1Cc1ccc(F)cc1
InChIInChI=1S/C22H22FN3O2/c23-18-10-8-16(9-11-18)13-20-7-4-12-25(20)14-17-15-26(24-21(17)22(27)28)19-5-2-1-3-6-19/h1-3,5-6,8-11,15,20H,4,7,12-14H2,(H,27,28)
InChIKeyXMEQWCYTXWPQMW-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.92
Rot. Bonds6

About 4-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1-phenylpyrazole-3-carboxylic acid

4-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1-phenylpyrazole-3-carboxylic acid (PubChem CID 166253630) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 4-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1-phenylpyrazole-3-carboxylic acid
PubChem CID166253630
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name4-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1-phenylpyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccccc2)cc1CN1CCCC1Cc1ccc(F)cc1
InChIInChI=1S/C22H22FN3O2/c23-18-10-8-16(9-11-18)13-20-7-4-12-25(20)14-17-15-26(24-21(17)22(27)28)19-5-2-1-3-6-19/h1-3,5-6,8-11,15,20H,4,7,12-14H2,(H,27,28)
InChIKeyXMEQWCYTXWPQMW-UHFFFAOYSA-N
XLogP3.92
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluorophenyl)methyl]-1-[(1-phenylimidazol-4-yl)methyl]piperidine;dihydrochloride
CID 19598354
(2R)-2-[(4-fluorophenyl)methyl]-1-phenylpyrrolidine
CID 134966567
[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-phenylmethanone
CID 110411316
4-[[(2R)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1-methylpyridin-2-one
CID 94632207
2-[(4-fluorophenyl)methyl]-N-phenylpyrrolidine-1-carboxamide
CID 110601869
2-benzyl-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine
CID 51339351
2-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]acetic acid
CID 54899816
3-amino-N-[[1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-2-yl]methyl]propanamide
CID 120911236
5-[2-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 110607801
methyl (2S,3S)-3-hydroxy-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-2-carboxylate
CID 124736233
methyl 1-[[(2R)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate
CID 94810663
5-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine
CID 120899075

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1-phenylpyrazole-3-carboxylic acid (CID 166253630) is 4-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1-phenylpyrazole-3-carboxylic acid is O=C(O)c1nn(-c2ccccc2)cc1CN1CCCC1Cc1ccc(F)cc1.
What is the InChIKey of 4-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1-phenylpyrazole-3-carboxylic acid?
The InChIKey is XMEQWCYTXWPQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c23-18-10-8-16(9-11-18)13-20-7-4-12-25(20)14-17-15-26(24-21(17)22(27)28)19-5-2-1-3-6-19/h1-3,5-6,8-11,15,20H,4,7,12-14H2,(H,27,28).
What are the key properties of 4-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1-phenylpyrazole-3-carboxylic acid?
4-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 379.44 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 166253630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).