[(2R)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone

C13H19N3O2 — CID 97118791

IUPAC[(2R)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
SMILESCCCn1ncc(C(=O)N2CC=C[C@@H]2CO)c1C
InChIInChI=1S/C13H19N3O2/c1-3-6-16-10(2)12(8-14-16)13(18)15-7-4-5-11(15)9-17/h4-5,8,11,17H,3,6-7,9H2,1-2H3/t11-/m1/s1
InChIKeyNXYCQDKUSXQCOA-LLVKDONJSA-N
MW249.31 g/mol
LogP0.97
Rot. Bonds4

About [(2R)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone

[(2R)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone (PubChem CID 97118791) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is [(2R)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
PubChem CID97118791
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name[(2R)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
SMILESCCCn1ncc(C(=O)N2CC=C[C@@H]2CO)c1C
InChIInChI=1S/C13H19N3O2/c1-3-6-16-10(2)12(8-14-16)13(18)15-7-4-5-11(15)9-17/h4-5,8,11,17H,3,6-7,9H2,1-2H3/t11-/m1/s1
InChIKeyNXYCQDKUSXQCOA-LLVKDONJSA-N
XLogP0.97
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(5-methyl-1-propylpyrazole-4-carbonyl)azetidine-2-carboxylic acid
CID 97274134
3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl-(5-methyl-1-propylpyrazol-4-yl)methanone
CID 156604623
(2S,4R)-4-hydroxy-1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidine-2-carboxylic acid
CID 133112425
[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
CID 70732049
[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
CID 72887191
[2-[(dimethylamino)methyl]piperidin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
CID 110226329
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
CID 135090278
(2S,3S)-1-(1-butyl-5-methylpyrazole-4-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122116845
[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
CID 95147297
1-[4-[4-(5-methyl-1-propylpyrazole-4-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 72849446
[4-(5-methyl-1-propylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-(oxolan-3-yl)methanone
CID 137339717
(5-methyl-1-propylpyrazol-4-yl)-(3-pyridin-3-ylazetidin-1-yl)methanone
CID 72886272

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone?
The IUPAC name of [(2R)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone (CID 97118791) is [(2R)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone.
What is the SMILES notation for [(2R)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone?
The canonical SMILES for [(2R)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone is CCCn1ncc(C(=O)N2CC=C[C@@H]2CO)c1C.
What is the InChIKey of [(2R)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone?
The InChIKey is NXYCQDKUSXQCOA-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-3-6-16-10(2)12(8-14-16)13(18)15-7-4-5-11(15)9-17/h4-5,8,11,17H,3,6-7,9H2,1-2H3/t11-/m1/s1.
What are the key properties of [(2R)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone?
[(2R)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone has a molecular weight of 249.31 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone is sourced from PubChem (CID 97118791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).