(3S,4S)-4-cyclopropyl-1-(6-methylpyridazin-3-yl)pyrrolidine-3-carboxylic acid

C13H17N3O2 — CID 72858383

IUPAC(3S,4S)-4-cyclopropyl-1-(6-methylpyridazin-3-yl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)nn1
InChIInChI=1S/C13H17N3O2/c1-8-2-5-12(15-14-8)16-6-10(9-3-4-9)11(7-16)13(17)18/h2,5,9-11H,3-4,6-7H2,1H3,(H,17,18)/t10-,11+/m0/s1
InChIKeyAFGXOISOHMLUOH-WDEREUQCSA-N
MW247.30 g/mol
LogP1.33
Rot. Bonds3

About (3S,4S)-4-cyclopropyl-1-(6-methylpyridazin-3-yl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-cyclopropyl-1-(6-methylpyridazin-3-yl)pyrrolidine-3-carboxylic acid (PubChem CID 72858383) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (3S,4S)-4-cyclopropyl-1-(6-methylpyridazin-3-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-cyclopropyl-1-(6-methylpyridazin-3-yl)pyrrolidine-3-carboxylic acid
PubChem CID72858383
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name(3S,4S)-4-cyclopropyl-1-(6-methylpyridazin-3-yl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)nn1
InChIInChI=1S/C13H17N3O2/c1-8-2-5-12(15-14-8)16-6-10(9-3-4-9)11(7-16)13(17)18/h2,5,9-11H,3-4,6-7H2,1H3,(H,17,18)/t10-,11+/m0/s1
InChIKeyAFGXOISOHMLUOH-WDEREUQCSA-N
XLogP1.33
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]carbamic acid
CID 129161486
3-methyl-6-(4-methylpiperidin-1-yl)pyridazine
CID 59712116
(3R,4R)-1-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 133115900
(3S,4S)-4-cyclopropyl-1-[6-(dimethylcarbamoyl)pyrazin-2-yl]pyrrolidine-3-carboxylic acid
CID 86283568
2-[(3aS,7S,7aR)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide
CID 134690213
cyclopropyl-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methanone
CID 110727399
1-(6-methylpyridazin-3-yl)pyrrolidine-2-carboxylic acid
CID 82236002
(2S,6R)-2,6-dimethyl-4-(6-methylpyridazin-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 157444839
(3S,4S)-4-cyclopropyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 86283495
N-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine
CID 97409934
1-(6-methylpyridazin-3-yl)piperidin-4-amine
CID 61311173
methyl 1-(6-methylpyridazin-3-yl)piperidine-3-carboxylate
CID 116972483

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclopropyl-1-(6-methylpyridazin-3-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-cyclopropyl-1-(6-methylpyridazin-3-yl)pyrrolidine-3-carboxylic acid (CID 72858383) is (3S,4S)-4-cyclopropyl-1-(6-methylpyridazin-3-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-cyclopropyl-1-(6-methylpyridazin-3-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-cyclopropyl-1-(6-methylpyridazin-3-yl)pyrrolidine-3-carboxylic acid is Cc1ccc(N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)nn1.
What is the InChIKey of (3S,4S)-4-cyclopropyl-1-(6-methylpyridazin-3-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is AFGXOISOHMLUOH-WDEREUQCSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-8-2-5-12(15-14-8)16-6-10(9-3-4-9)11(7-16)13(17)18/h2,5,9-11H,3-4,6-7H2,1H3,(H,17,18)/t10-,11+/m0/s1.
What are the key properties of (3S,4S)-4-cyclopropyl-1-(6-methylpyridazin-3-yl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-cyclopropyl-1-(6-methylpyridazin-3-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 247.30 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclopropyl-1-(6-methylpyridazin-3-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72858383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).