tert-butyl N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamate

C12H21N3O3 — CID 71967740

IUPACtert-butyl N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamate
SMILESCn1cc(C(C)(O)CNC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C12H21N3O3/c1-11(2,3)18-10(16)13-8-12(4,17)9-6-14-15(5)7-9/h6-7,17H,8H2,1-5H3,(H,13,16)
InChIKeyFGQDNQAVTOXVLT-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.15
Rot. Bonds3

About tert-butyl N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamate

tert-butyl N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamate (PubChem CID 71967740) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is tert-butyl N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamate
PubChem CID71967740
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Nametert-butyl N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamate
SMILESCn1cc(C(C)(O)CNC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C12H21N3O3/c1-11(2,3)18-10(16)13-8-12(4,17)9-6-14-15(5)7-9/h6-7,17H,8H2,1-5H3,(H,13,16)
InChIKeyFGQDNQAVTOXVLT-UHFFFAOYSA-N
XLogP1.15
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2,2-dimethylpropanamide
CID 111458807
1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-prop-2-ynylurea
CID 111457956
1-(methylamino)-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 66036984
4-bromo-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111458599
1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2,2,4-trimethylpentyl)urea
CID 111927147
1-(2,6-dimethylcyclohexyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 71972715
1-(2-methoxyethylamino)-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 66038024
tert-butyl N-[2-(3,4-dichlorophenyl)-2-hydroxypropyl]carbamate
CID 57032280
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-(2-hydroxyphenyl)acetamide
CID 111458725
1-(3,5-dimethylphenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111458903
3,4-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111458799
1-[2-(4-ethylphenyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111458114

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamate (CID 71967740) is tert-butyl N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamate is Cn1cc(C(C)(O)CNC(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamate?
The InChIKey is FGQDNQAVTOXVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-11(2,3)18-10(16)13-8-12(4,17)9-6-14-15(5)7-9/h6-7,17H,8H2,1-5H3,(H,13,16).
What are the key properties of tert-butyl N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamate?
tert-butyl N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamate has a molecular weight of 255.32 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamate is sourced from PubChem (CID 71967740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).