1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

C13H21N3O2 — CID 74244299

IUPAC1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESCOC[C@H]1CCCN1C(=O)CCCc1cn[nH]c1
InChIInChI=1S/C13H21N3O2/c1-18-10-12-5-3-7-16(12)13(17)6-2-4-11-8-14-15-9-11/h8-9,12H,2-7,10H2,1H3,(H,14,15)/t12-/m1/s1
InChIKeyOILIVTCEWFZQCR-GFCCVEGCSA-N
MW251.33 g/mol
LogP1.37
Rot. Bonds6

About 1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one (PubChem CID 74244299) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
PubChem CID74244299
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESCOC[C@H]1CCCN1C(=O)CCCc1cn[nH]c1
InChIInChI=1S/C13H21N3O2/c1-18-10-12-5-3-7-16(12)13(17)6-2-4-11-8-14-15-9-11/h8-9,12H,2-7,10H2,1H3,(H,14,15)/t12-/m1/s1
InChIKeyOILIVTCEWFZQCR-GFCCVEGCSA-N
XLogP1.37
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The IUPAC name of 1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one (CID 74244299) is 1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one.
What is the SMILES notation for 1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The canonical SMILES for 1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one is COC[C@H]1CCCN1C(=O)CCCc1cn[nH]c1.
What is the InChIKey of 1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The InChIKey is OILIVTCEWFZQCR-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-18-10-12-5-3-7-16(12)13(17)6-2-4-11-8-14-15-9-11/h8-9,12H,2-7,10H2,1H3,(H,14,15)/t12-/m1/s1.
What are the key properties of 1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one has a molecular weight of 251.33 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one is sourced from PubChem (CID 74244299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).