(3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

C19H22FN3O3 — CID 16674833

IUPAC(3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C)n(CCC(=O)N2C[C@H](C(=O)O)[C@@H](c3ccc(F)cc3)C2)n1
InChIInChI=1S/C19H22FN3O3/c1-12-9-13(2)23(21-12)8-7-18(24)22-10-16(17(11-22)19(25)26)14-3-5-15(20)6-4-14/h3-6,9,16-17H,7-8,10-11H2,1-2H3,(H,25,26)/t16-,17+/m1/s1
InChIKeyRNOXNAHCEULBPT-SJORKVTESA-N
MW359.40 g/mol
LogP2.36
Rot. Bonds5

About (3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

(3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 16674833) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is (3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID16674833
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name(3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C)n(CCC(=O)N2C[C@H](C(=O)O)[C@@H](c3ccc(F)cc3)C2)n1
InChIInChI=1S/C19H22FN3O3/c1-12-9-13(2)23(21-12)8-7-18(24)22-10-16(17(11-22)19(25)26)14-3-5-15(20)6-4-14/h3-6,9,16-17H,7-8,10-11H2,1-2H3,(H,25,26)/t16-,17+/m1/s1
InChIKeyRNOXNAHCEULBPT-SJORKVTESA-N
XLogP2.36
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[4-(5-Benzyl-2-ethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-cyclohexyl-acetic acid
CID 516294
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 516296
(2R)-Cyclohexyl[(3S,4S)-3-({4-[3-(3,5-difluorobenzyl)-1-ethyl-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 516298
(2R)-2-[(3S,4S)-3-{[4-(3-Benzyl-1-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
CID 516361
(2R)-Cyclohexyl[(3S,4S)-3-({4-[3-(2,4-difluorobenzyl)-1-ethyl-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 516299
(2R,3S)-2-[(3S,4S)-3-({4-[3-(Cyclohexylmethyl)-1-ethyl-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
CID 516204
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 516295
Cyclohexyl-[3-[4-(2-ethyl-5-phenethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-acetic acid
CID 516353
1-{[(3S,4S)-3-(3-fluorophenyl)-4-{[4-(1,3,4-triethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid
CID 166638227
3-[5-(4-Tert-butylphenyl)-1-methylpyrazol-3-yl]propanoic acid
CID 94772014
2-{[(3S,4S)-3-[(4-{3-Benzyl-1-ethyl-1H-pyrazol-5-yl}piperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl}-2-methylpropionic Acid
CID 512884
2-[[(3S,4S)-3-[[4-(5-benzyl-2-ethyl-pyrazol-3-yl)-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methyl-butanoic acid
CID 512885

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 16674833) is (3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is Cc1cc(C)n(CCC(=O)N2C[C@H](C(=O)O)[C@@H](c3ccc(F)cc3)C2)n1.
What is the InChIKey of (3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RNOXNAHCEULBPT-SJORKVTESA-N. The full InChI is InChI=1S/C19H22FN3O3/c1-12-9-13(2)23(21-12)8-7-18(24)22-10-16(17(11-22)19(25)26)14-3-5-15(20)6-4-14/h3-6,9,16-17H,7-8,10-11H2,1-2H3,(H,25,26)/t16-,17+/m1/s1.
What are the key properties of (3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 359.40 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 16674833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).