(2S,3S)-1-(1-butyl-5-methylpyrazole-4-carbonyl)-2-methylpiperidine-3-carboxylic acid

C16H25N3O3 — CID 122116845

IUPAC(2S,3S)-1-(1-butyl-5-methylpyrazole-4-carbonyl)-2-methylpiperidine-3-carboxylic acid
SMILESCCCCn1ncc(C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)c1C
InChIInChI=1S/C16H25N3O3/c1-4-5-9-19-12(3)14(10-17-19)15(20)18-8-6-7-13(11(18)2)16(21)22/h10-11,13H,4-9H2,1-3H3,(H,21,22)/t11-,13-/m0/s1
InChIKeyYAYYIEPPTUVFEF-AAEUAGOBSA-N
MW307.39 g/mol
LogP2.32
Rot. Bonds5

About (2S,3S)-1-(1-butyl-5-methylpyrazole-4-carbonyl)-2-methylpiperidine-3-carboxylic acid

(2S,3S)-1-(1-butyl-5-methylpyrazole-4-carbonyl)-2-methylpiperidine-3-carboxylic acid (PubChem CID 122116845) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is (2S,3S)-1-(1-butyl-5-methylpyrazole-4-carbonyl)-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-(1-butyl-5-methylpyrazole-4-carbonyl)-2-methylpiperidine-3-carboxylic acid
PubChem CID122116845
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name(2S,3S)-1-(1-butyl-5-methylpyrazole-4-carbonyl)-2-methylpiperidine-3-carboxylic acid
SMILESCCCCn1ncc(C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)c1C
InChIInChI=1S/C16H25N3O3/c1-4-5-9-19-12(3)14(10-17-19)15(20)18-8-6-7-13(11(18)2)16(21)22/h10-11,13H,4-9H2,1-3H3,(H,21,22)/t11-,13-/m0/s1
InChIKeyYAYYIEPPTUVFEF-AAEUAGOBSA-N
XLogP2.32
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
CID 72887191
(2R)-1-(5-methyl-1-propylpyrazole-4-carbonyl)azetidine-2-carboxylic acid
CID 97274134
[1-(3-aminopropyl)-5-methylpyrazol-4-yl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62885886
[2-[(dimethylamino)methyl]piperidin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
CID 110226329
(2S,4R)-4-hydroxy-1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidine-2-carboxylic acid
CID 133112425
(2R,3R)-1-(2-hydroxybenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122116461
(2R,3R)-2-methyl-1-(3-methyl-1,2-thiazole-4-carbonyl)piperidine-3-carboxylic acid
CID 122116738
(1,5-dimethylpyrazol-4-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 55076306
(1-butyl-5-methylpyrazol-4-yl)-[(3R)-3-(5-methyl-1,3,4-oxadiazol-2-yl)morpholin-4-yl]methanone
CID 129326592
[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
CID 95147297
[2-(chloromethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 55188355
[(2R)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
CID 97118791

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(1-butyl-5-methylpyrazole-4-carbonyl)-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-(1-butyl-5-methylpyrazole-4-carbonyl)-2-methylpiperidine-3-carboxylic acid (CID 122116845) is (2S,3S)-1-(1-butyl-5-methylpyrazole-4-carbonyl)-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-(1-butyl-5-methylpyrazole-4-carbonyl)-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-(1-butyl-5-methylpyrazole-4-carbonyl)-2-methylpiperidine-3-carboxylic acid is CCCCn1ncc(C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)c1C.
What is the InChIKey of (2S,3S)-1-(1-butyl-5-methylpyrazole-4-carbonyl)-2-methylpiperidine-3-carboxylic acid?
The InChIKey is YAYYIEPPTUVFEF-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-4-5-9-19-12(3)14(10-17-19)15(20)18-8-6-7-13(11(18)2)16(21)22/h10-11,13H,4-9H2,1-3H3,(H,21,22)/t11-,13-/m0/s1.
What are the key properties of (2S,3S)-1-(1-butyl-5-methylpyrazole-4-carbonyl)-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-(1-butyl-5-methylpyrazole-4-carbonyl)-2-methylpiperidine-3-carboxylic acid has a molecular weight of 307.39 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(1-butyl-5-methylpyrazole-4-carbonyl)-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122116845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).