1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C14H21N3O2 — CID 70717109

IUPAC1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CC=CC1CO
InChIInChI=1S/C14H21N3O2/c1-10-13(11(2)16(3)15-10)6-7-14(19)17-8-4-5-12(17)9-18/h4-5,12,18H,6-9H2,1-3H3
InChIKeyOJVUARWXPLJVSM-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.73
Rot. Bonds4

About 1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 70717109) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID70717109
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CC=CC1CO
InChIInChI=1S/C14H21N3O2/c1-10-13(11(2)16(3)15-10)6-7-14(19)17-8-4-5-12(17)9-18/h4-5,12,18H,6-9H2,1-3H3
InChIKeyOJVUARWXPLJVSM-UHFFFAOYSA-N
XLogP0.73
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.73
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

4-hydroxy-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 43356916
1-(4-hydroxypiperidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 43416095
1-(2-phenylpyrrolidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 42940608
1-[(2S)-2-phenylpyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 30664822
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 94103252
1-thiomorpholin-4-yl-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 71688984
1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 95603619
1-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 94616521
1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 94627552
1-[2-(1-methylpyrazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 70729927
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 56816814
1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 95352488

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 70717109) is 1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1CCC(=O)N1CC=CC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is OJVUARWXPLJVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10-13(11(2)16(3)15-10)6-7-14(19)17-8-4-5-12(17)9-18/h4-5,12,18H,6-9H2,1-3H3.
What are the key properties of 1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 263.34 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 70717109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).