(3S)-3-phenyl-1-(4-pyrazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid

C18H21N3O3 — CID 125166682

IUPAC(3S)-3-phenyl-1-(4-pyrazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(CCCn1cccn1)N1CC[C@](C(=O)O)(c2ccccc2)C1
InChIInChI=1S/C18H21N3O3/c22-16(8-4-11-21-12-5-10-19-21)20-13-9-18(14-20,17(23)24)15-6-2-1-3-7-15/h1-3,5-7,10,12H,4,8-9,11,13-14H2,(H,23,24)/t18-/m1/s1
InChIKeyBBMDWBGRUOMPEU-GOSISDBHSA-N
MW327.38 g/mol
LogP1.92
Rot. Bonds6

About (3S)-3-phenyl-1-(4-pyrazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid

(3S)-3-phenyl-1-(4-pyrazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 125166682) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (3S)-3-phenyl-1-(4-pyrazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-phenyl-1-(4-pyrazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid
PubChem CID125166682
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(3S)-3-phenyl-1-(4-pyrazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(CCCn1cccn1)N1CC[C@](C(=O)O)(c2ccccc2)C1
InChIInChI=1S/C18H21N3O3/c22-16(8-4-11-21-12-5-10-19-21)20-13-9-18(14-20,17(23)24)15-6-2-1-3-7-15/h1-3,5-7,10,12H,4,8-9,11,13-14H2,(H,23,24)/t18-/m1/s1
InChIKeyBBMDWBGRUOMPEU-GOSISDBHSA-N
XLogP1.92
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-methyl-1-(4-pyrazol-1-ylbutanoyl)piperidine-3-carboxylic acid
CID 124755509
1-butanoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240994
3-amino-1-(3-pyrazol-1-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 107322936
(3S)-3-phenyl-1-(3-pyrazin-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 126445524
1-[3-[(3-fluorophenoxy)methyl]-3-hydroxypyrrolidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 132770579
(3S)-3-[(2-phenylphenyl)methyl]-1-(3-pyrazol-1-ylpropanoyl)pyrrolidine-3-carboxamide
CID 92575779
1-[5-(dimethylamino)-5-oxopentanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168522
4-pyrazol-1-yl-1-(4-pyridin-4-ylpiperidin-1-yl)butan-1-one
CID 135113601
4-phenyl-1-[2-(tetrazol-1-yl)acetyl]piperidine-4-carboxylic acid
CID 119164517
4-phenyl-1-(3-pyridin-2-ylpropanoyl)piperidine-4-carboxylic acid
CID 120613659
1-[5-oxo-5-(propylamino)pentanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168339
(6S)-1,10-dimethyl-4-(4-pyrazol-1-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97136319

Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenyl-1-(4-pyrazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-3-phenyl-1-(4-pyrazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid (CID 125166682) is (3S)-3-phenyl-1-(4-pyrazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-phenyl-1-(4-pyrazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-phenyl-1-(4-pyrazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid is O=C(CCCn1cccn1)N1CC[C@](C(=O)O)(c2ccccc2)C1.
What is the InChIKey of (3S)-3-phenyl-1-(4-pyrazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BBMDWBGRUOMPEU-GOSISDBHSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-16(8-4-11-21-12-5-10-19-21)20-13-9-18(14-20,17(23)24)15-6-2-1-3-7-15/h1-3,5-7,10,12H,4,8-9,11,13-14H2,(H,23,24)/t18-/m1/s1.
What are the key properties of (3S)-3-phenyl-1-(4-pyrazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid?
(3S)-3-phenyl-1-(4-pyrazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenyl-1-(4-pyrazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125166682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).