(5-tert-butyl-1H-pyrazol-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C13H21N3O2 — CID 99609321

IUPAC(5-tert-butyl-1H-pyrazol-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCC(C)(C)c1cc(C(=O)N2CCC[C@H]2CO)n[nH]1
InChIInChI=1S/C13H21N3O2/c1-13(2,3)11-7-10(14-15-11)12(18)16-6-4-5-9(16)8-17/h7,9,17H,4-6,8H2,1-3H3,(H,14,15)/t9-/m0/s1
InChIKeyZRTCWBBLZLRIJR-VIFPVBQESA-N
MW251.33 g/mol
LogP1.30
Rot. Bonds2

About (5-tert-butyl-1H-pyrazol-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(5-tert-butyl-1H-pyrazol-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 99609321) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is (5-tert-butyl-1H-pyrazol-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-tert-butyl-1H-pyrazol-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID99609321
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name(5-tert-butyl-1H-pyrazol-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCC(C)(C)c1cc(C(=O)N2CCC[C@H]2CO)n[nH]1
InChIInChI=1S/C13H21N3O2/c1-13(2,3)11-7-10(14-15-11)12(18)16-6-4-5-9(16)8-17/h7,9,17H,4-6,8H2,1-3H3,(H,14,15)/t9-/m0/s1
InChIKeyZRTCWBBLZLRIJR-VIFPVBQESA-N
XLogP1.30
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-tert-butyl-2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126923885
[2-(1-aminoethyl)piperidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone
CID 119437168
(5-tert-butyl-1H-pyrazol-3-yl)-(3-methylpiperidin-1-yl)methanone
CID 110856017
2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one
CID 126925085
(5-tert-butyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone
CID 110848778
(5-tert-butyl-1H-pyrazol-3-yl)-[(2R)-2-[5-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 125002274
(5-tert-butyl-1H-pyrazol-3-yl)-[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 175652614
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-(indol-1-ylmethyl)-1H-pyrazol-3-yl]methanone
CID 26398742
(5-tert-butyl-1H-pyrazol-3-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119473002
(5-tert-butyl-1H-pyrazol-3-yl)-(3-methylpiperazin-1-yl)methanone
CID 119580078
[3-(aminomethyl)pyrrolidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone
CID 119486615
[(2R)-2-ethylpiperidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
CID 36703026

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-1H-pyrazol-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-tert-butyl-1H-pyrazol-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 99609321) is (5-tert-butyl-1H-pyrazol-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-tert-butyl-1H-pyrazol-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-tert-butyl-1H-pyrazol-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is CC(C)(C)c1cc(C(=O)N2CCC[C@H]2CO)n[nH]1.
What is the InChIKey of (5-tert-butyl-1H-pyrazol-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is ZRTCWBBLZLRIJR-VIFPVBQESA-N. The full InChI is InChI=1S/C13H21N3O2/c1-13(2,3)11-7-10(14-15-11)12(18)16-6-4-5-9(16)8-17/h7,9,17H,4-6,8H2,1-3H3,(H,14,15)/t9-/m0/s1.
What are the key properties of (5-tert-butyl-1H-pyrazol-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(5-tert-butyl-1H-pyrazol-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 251.33 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-1H-pyrazol-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 99609321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).