(2S,4S)-4-amino-1-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid

C15H24N4O3 — CID 70770502

IUPAC(2S,4S)-4-amino-1-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCCn1nc(CC(C)C)cc1C(=O)N1C[C@@H](N)C[C@H]1C(=O)O
InChIInChI=1S/C15H24N4O3/c1-4-19-12(7-11(17-19)5-9(2)3)14(20)18-8-10(16)6-13(18)15(21)22/h7,9-10,13H,4-6,8,16H2,1-3H3,(H,21,22)/t10-,13-/m0/s1
InChIKeyVFGCHIQWHDWJMS-GWCFXTLKSA-N
MW308.38 g/mol
LogP0.73
Rot. Bonds5

About (2S,4S)-4-amino-1-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-amino-1-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 70770502) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is (2S,4S)-4-amino-1-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-amino-1-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID70770502
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name(2S,4S)-4-amino-1-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCCn1nc(CC(C)C)cc1C(=O)N1C[C@@H](N)C[C@H]1C(=O)O
InChIInChI=1S/C15H24N4O3/c1-4-19-12(7-11(17-19)5-9(2)3)14(20)18-8-10(16)6-13(18)15(21)22/h7,9-10,13H,4-6,8,16H2,1-3H3,(H,21,22)/t10-,13-/m0/s1
InChIKeyVFGCHIQWHDWJMS-GWCFXTLKSA-N
XLogP0.73
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-1-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-amino-1-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid (CID 70770502) is (2S,4S)-4-amino-1-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-amino-1-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-amino-1-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid is CCn1nc(CC(C)C)cc1C(=O)N1C[C@@H](N)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-amino-1-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VFGCHIQWHDWJMS-GWCFXTLKSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-4-19-12(7-11(17-19)5-9(2)3)14(20)18-8-10(16)6-13(18)15(21)22/h7,9-10,13H,4-6,8,16H2,1-3H3,(H,21,22)/t10-,13-/m0/s1.
What are the key properties of (2S,4S)-4-amino-1-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-amino-1-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 308.38 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-1-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70770502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).