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

C18H21N3O3 — CID 119370730

IUPAC(2R)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C18H21N3O3/c1-12-15(11-17(22)20-10-6-9-16(20)18(23)24)13(2)21(19-12)14-7-4-3-5-8-14/h3-5,7-8,16H,6,9-11H2,1-2H3,(H,23,24)/t16-/m1/s1
InChIKeyLXMOCKPOGZFSCE-MRXNPFEDSA-N
MW327.38 g/mol
LogP2.11
Rot. Bonds4

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

(2R)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 119370730) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2R)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID119370730
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(2R)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C18H21N3O3/c1-12-15(11-17(22)20-10-6-9-16(20)18(23)24)13(2)21(19-12)14-7-4-3-5-8-14/h3-5,7-8,16H,6,9-11H2,1-2H3,(H,23,24)/t16-/m1/s1
InChIKeyLXMOCKPOGZFSCE-MRXNPFEDSA-N
XLogP2.11
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 119437515
1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 94486758
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 56818581
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-methoxypiperidin-1-yl)ethanone
CID 56810569
1-(4-aminopiperidin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone;hydrochloride
CID 119376663
(4aS,8aR)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide
CID 133134087
2-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-4-yl]acetic acid
CID 119177850
3-amino-N-[[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579736
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
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 9225031
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119650670

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid (CID 119370730) is (2R)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid is Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LXMOCKPOGZFSCE-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-15(11-17(22)20-10-6-9-16(20)18(23)24)13(2)21(19-12)14-7-4-3-5-8-14/h3-5,7-8,16H,6,9-11H2,1-2H3,(H,23,24)/t16-/m1/s1.
What are the key properties of (2R)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119370730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).