(2S,4S)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

C14H21N3O4 — CID 64713321

IUPAC(2S,4S)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCn1nc(C(C)C)cc1C(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C14H21N3O4/c1-4-17-11(6-10(15-17)8(2)3)13(19)16-7-9(18)5-12(16)14(20)21/h6,8-9,12,18H,4-5,7H2,1-3H3,(H,20,21)/t9-,12-/m0/s1
InChIKeyYEVFOQRDZVAAGY-CABZTGNLSA-N
MW295.34 g/mol
LogP0.69
Rot. Bonds4

About (2S,4S)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 64713321) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is (2S,4S)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID64713321
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name(2S,4S)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCn1nc(C(C)C)cc1C(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C14H21N3O4/c1-4-17-11(6-10(15-17)8(2)3)13(19)16-7-9(18)5-12(16)14(20)21/h6,8-9,12,18H,4-5,7H2,1-3H3,(H,20,21)/t9-,12-/m0/s1
InChIKeyYEVFOQRDZVAAGY-CABZTGNLSA-N
XLogP0.69
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 78922034
(2S,4S)-4-amino-1-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 70770502
(3,4-dihydroxypyrrolidin-1-yl)-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 106671806
1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102775084
1-(3-ethyl-1-methylpyrazole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 66120512
1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63722049
(1-ethyl-3-propan-2-ylpyrazol-5-yl)-[(4R)-4-hydroxy-1,2-oxazolidin-2-yl]methanone
CID 97151992
(2R,4R)-1-(4-chloro-1-ethylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79001014
(1-ethyl-3-propan-2-ylpyrazol-5-yl)-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone
CID 92589714
(2S,4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 28741605
(2S,4S)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 28741579
(3S)-3-ethyl-4-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)piperazin-2-one
CID 99123476

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 64713321) is (2S,4S)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid is CCn1nc(C(C)C)cc1C(=O)N1C[C@@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is YEVFOQRDZVAAGY-CABZTGNLSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-4-17-11(6-10(15-17)8(2)3)13(19)16-7-9(18)5-12(16)14(20)21/h6,8-9,12,18H,4-5,7H2,1-3H3,(H,20,21)/t9-,12-/m0/s1.
What are the key properties of (2S,4S)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64713321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).