2-[(3S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid

C23H25N3O3 — CID 95709411

IUPAC2-[(3S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid
SMILESCc1c(CN2CC[C@@H](c3ccccc3C(=O)O)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H25N3O3/c1-16-21(22(27)26(24(16)2)18-8-4-3-5-9-18)15-25-13-12-17(14-25)19-10-6-7-11-20(19)23(28)29/h3-11,17H,12-15H2,1-2H3,(H,28,29)/t17-/m1/s1
InChIKeyHHOTTXZTTSVTHA-QGZVFWFLSA-N
MW391.47 g/mol
LogP3.17
Rot. Bonds5

About 2-[(3S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid

2-[(3S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid (PubChem CID 95709411) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[(3S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[(3S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid
PubChem CID95709411
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name2-[(3S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid
SMILESCc1c(CN2CC[C@@H](c3ccccc3C(=O)O)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H25N3O3/c1-16-21(22(27)26(24(16)2)18-8-4-3-5-9-18)15-25-13-12-17(14-25)19-10-6-7-11-20(19)23(28)29/h3-11,17H,12-15H2,1-2H3,(H,28,29)/t17-/m1/s1
InChIKeyHHOTTXZTTSVTHA-QGZVFWFLSA-N
XLogP3.17
TPSA67.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid with MolForge

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Related Compounds

4-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 50963780
1,5-dimethyl-2-phenyl-4-(piperidin-1-ylmethyl)pyrazol-3-one
CID 11507500
1,5-dimethyl-2-phenyl-4-[[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrazol-3-one
CID 99934368
1,5-dimethyl-4-[[(2R)-2-(4-methylpentyl)morpholin-4-yl]methyl]-2-phenylpyrazol-3-one
CID 28732080
4-[[(3S)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 28871487
methyl 3-[(3R,4S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
CID 133125196
4-[[(3R)-3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 98567991
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one
CID 45191932
4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2113108
2-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid
CID 56893108
4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23962263
9-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56909506

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid?
The IUPAC name of 2-[(3S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid (CID 95709411) is 2-[(3S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 2-[(3S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 2-[(3S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid is Cc1c(CN2CC[C@@H](c3ccccc3C(=O)O)C2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-[(3S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid?
The InChIKey is HHOTTXZTTSVTHA-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-16-21(22(27)26(24(16)2)18-8-4-3-5-9-18)15-25-13-12-17(14-25)19-10-6-7-11-20(19)23(28)29/h3-11,17H,12-15H2,1-2H3,(H,28,29)/t17-/m1/s1.
What are the key properties of 2-[(3S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid?
2-[(3S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid has a molecular weight of 391.47 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 95709411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).