2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone

C12H19N3O2 — CID 43647343

IUPAC2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1nn(CC(=O)N2CCCC2)c(C)c1CO
InChIInChI=1S/C12H19N3O2/c1-9-11(8-16)10(2)15(13-9)7-12(17)14-5-3-4-6-14/h16H,3-8H2,1-2H3
InChIKeyQXGMWAHCIVMYHR-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.61
Rot. Bonds3

About 2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 43647343) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID43647343
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1nn(CC(=O)N2CCCC2)c(C)c1CO
InChIInChI=1S/C12H19N3O2/c1-9-11(8-16)10(2)15(13-9)7-12(17)14-5-3-4-6-14/h16H,3-8H2,1-2H3
InChIKeyQXGMWAHCIVMYHR-UHFFFAOYSA-N
XLogP0.61
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone (CID 43647343) is 2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone is Cc1nn(CC(=O)N2CCCC2)c(C)c1CO.
What is the InChIKey of 2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is QXGMWAHCIVMYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-9-11(8-16)10(2)15(13-9)7-12(17)14-5-3-4-6-14/h16H,3-8H2,1-2H3.
What are the key properties of 2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 237.30 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 43647343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).