3-[[(3S)-1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid

C21H25N3O4 — CID 97190025

IUPAC3-[[(3S)-1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid
SMILESCC(=O)c1c(C)nn(CC(=O)N2CC[C@H](Cc3cccc(C(=O)O)c3)C2)c1C
InChIInChI=1S/C21H25N3O4/c1-13-20(15(3)25)14(2)24(22-13)12-19(26)23-8-7-17(11-23)9-16-5-4-6-18(10-16)21(27)28/h4-6,10,17H,7-9,11-12H2,1-3H3,(H,27,28)/t17-/m1/s1
InChIKeyMKDFERVAHCBQAK-QGZVFWFLSA-N
MW383.45 g/mol
LogP2.49
Rot. Bonds6

About 3-[[(3S)-1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid

3-[[(3S)-1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 97190025) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-[[(3S)-1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3S)-1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid
PubChem CID97190025
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name3-[[(3S)-1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid
SMILESCC(=O)c1c(C)nn(CC(=O)N2CC[C@H](Cc3cccc(C(=O)O)c3)C2)c1C
InChIInChI=1S/C21H25N3O4/c1-13-20(15(3)25)14(2)24(22-13)12-19(26)23-8-7-17(11-23)9-16-5-4-6-18(10-16)21(27)28/h4-6,10,17H,7-9,11-12H2,1-3H3,(H,27,28)/t17-/m1/s1
InChIKeyMKDFERVAHCBQAK-QGZVFWFLSA-N
XLogP2.49
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide
CID 70777945
3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid
CID 56904595
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 166618342
3-[[1-[2-(benzotriazol-2-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide
CID 56912426
3-[[(3S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95729628
2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 97110252
3-[[1-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 56890617
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]ethanone
CID 56878495
3-[[(3R)-1-[2-(azepan-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide
CID 95711699
1-[3-[(1-methylpyrrolidin-3-yl)methyl]phenyl]ethanone
CID 105471558
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(2-methoxyphenyl)piperidin-1-yl]ethanone
CID 91786322
2-[2-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one
CID 86283692

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(3S)-1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid (CID 97190025) is 3-[[(3S)-1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3S)-1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(3S)-1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid is CC(=O)c1c(C)nn(CC(=O)N2CC[C@H](Cc3cccc(C(=O)O)c3)C2)c1C.
What is the InChIKey of 3-[[(3S)-1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is MKDFERVAHCBQAK-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-13-20(15(3)25)14(2)24(22-13)12-19(26)23-8-7-17(11-23)9-16-5-4-6-18(10-16)21(27)28/h4-6,10,17H,7-9,11-12H2,1-3H3,(H,27,28)/t17-/m1/s1.
What are the key properties of 3-[[(3S)-1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid?
3-[[(3S)-1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 383.45 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 97190025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).