(3S,4S)-3,4-dimethyl-1-(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid

C17H27N3O3 — CID 138002794

IUPAC(3S,4S)-3,4-dimethyl-1-(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCCC(CC)n1ncc(C(=O)N2C[C@@H](C)[C@](C)(C(=O)O)C2)c1C
InChIInChI=1S/C17H27N3O3/c1-6-13(7-2)20-12(4)14(8-18-20)15(21)19-9-11(3)17(5,10-19)16(22)23/h8,11,13H,6-7,9-10H2,1-5H3,(H,22,23)/t11-,17-/m1/s1
InChIKeyQDZNYSTWEPCWJJ-PIGZYNQJSA-N
MW321.42 g/mol
LogP2.74
Rot. Bonds5

About (3S,4S)-3,4-dimethyl-1-(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid

(3S,4S)-3,4-dimethyl-1-(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 138002794) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is (3S,4S)-3,4-dimethyl-1-(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3,4-dimethyl-1-(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID138002794
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name(3S,4S)-3,4-dimethyl-1-(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCCC(CC)n1ncc(C(=O)N2C[C@@H](C)[C@](C)(C(=O)O)C2)c1C
InChIInChI=1S/C17H27N3O3/c1-6-13(7-2)20-12(4)14(8-18-20)15(21)19-9-11(3)17(5,10-19)16(22)23/h8,11,13H,6-7,9-10H2,1-5H3,(H,22,23)/t11-,17-/m1/s1
InChIKeyQDZNYSTWEPCWJJ-PIGZYNQJSA-N
XLogP2.74
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-3,4-dimethyl-1-(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)piperidin-3-yl]propanoic acid
CID 120536660
1-(5-methyl-1-pentan-3-ylpyrazol-4-yl)ethanone
CID 61271115
1-(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691690
1-(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)piperidine-2-carboxylic acid
CID 120514993
(3S,4S)-3,4-dimethyl-1-[4-(pyrazol-1-ylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 154843214
(3S,4S)-3,4-dimethyl-1-[2-(1-methylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 138037284
1-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120515128
2-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]propanoic acid
CID 120523692
(5-methyl-1-pentan-3-ylpyrazol-4-yl)-(5-pyridin-4-yl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 122134961
(2S,4R)-4-fluoro-1-(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)pyrrolidine-2-carboxamide
CID 120965581
3-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]butanoic acid
CID 120522803
4-(5-ethyl-1-pentan-3-ylpyrazole-4-carbonyl)-6-methylpiperazin-2-one
CID 146092100

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-dimethyl-1-(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-3,4-dimethyl-1-(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 138002794) is (3S,4S)-3,4-dimethyl-1-(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-3,4-dimethyl-1-(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-3,4-dimethyl-1-(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid is CCC(CC)n1ncc(C(=O)N2C[C@@H](C)[C@](C)(C(=O)O)C2)c1C.
What is the InChIKey of (3S,4S)-3,4-dimethyl-1-(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QDZNYSTWEPCWJJ-PIGZYNQJSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-6-13(7-2)20-12(4)14(8-18-20)15(21)19-9-11(3)17(5,10-19)16(22)23/h8,11,13H,6-7,9-10H2,1-5H3,(H,22,23)/t11-,17-/m1/s1.
What are the key properties of (3S,4S)-3,4-dimethyl-1-(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-3,4-dimethyl-1-(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 321.42 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-dimethyl-1-(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 138002794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).