(3S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid

C19H23N3O3 — CID 124698663

IUPAC(3S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)N1CC[C@](C)(C(=O)O)C1
InChIInChI=1S/C19H23N3O3/c1-13-16(14(2)22(20-13)15-7-5-4-6-8-15)11-17(23)21-10-9-19(3,12-21)18(24)25/h4-8H,9-12H2,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyHGSOCACLUBHQLX-IBGZPJMESA-N
MW341.41 g/mol
LogP2.35
Rot. Bonds4

About (3S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid

(3S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 124698663) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is (3S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID124698663
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name(3S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)N1CC[C@](C)(C(=O)O)C1
InChIInChI=1S/C19H23N3O3/c1-13-16(14(2)22(20-13)15-7-5-4-6-8-15)11-17(23)21-10-9-19(3,12-21)18(24)25/h4-8H,9-12H2,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyHGSOCACLUBHQLX-IBGZPJMESA-N
XLogP2.35
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258314
(3R,4S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 162630707
7-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2-(2-methoxyethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 175640738
1-(4-aminopiperidin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone;hydrochloride
CID 119376663
2-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-4-yl]acetic acid
CID 119177850
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 9225031
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-methoxypiperidin-1-yl)ethanone
CID 56810569
(3R)-3-methyl-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 129470085
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 29196845
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 133138621
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 119487044
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 32648600

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid (CID 124698663) is (3S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CC[C@](C)(C(=O)O)C1.
What is the InChIKey of (3S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is HGSOCACLUBHQLX-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23N3O3/c1-13-16(14(2)22(20-13)15-7-5-4-6-8-15)11-17(23)21-10-9-19(3,12-21)18(24)25/h4-8H,9-12H2,1-3H3,(H,24,25)/t19-/m0/s1.
What are the key properties of (3S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124698663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).