tert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-hydroxyethyl]carbamate

C12H21N3O3 — CID 167715077

IUPACtert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-hydroxyethyl]carbamate
SMILESCc1cc(C(CO)NC(=O)OC(C)(C)C)nn1C
InChIInChI=1S/C12H21N3O3/c1-8-6-9(14-15(8)5)10(7-16)13-11(17)18-12(2,3)4/h6,10,16H,7H2,1-5H3,(H,13,17)
InChIKeyIAISZBUMIJPURP-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.29
Rot. Bonds3

About tert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-hydroxyethyl]carbamate

tert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-hydroxyethyl]carbamate (PubChem CID 167715077) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is tert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-hydroxyethyl]carbamate
PubChem CID167715077
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Nametert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-hydroxyethyl]carbamate
SMILESCc1cc(C(CO)NC(=O)OC(C)(C)C)nn1C
InChIInChI=1S/C12H21N3O3/c1-8-6-9(14-15(8)5)10(7-16)13-11(17)18-12(2,3)4/h6,10,16H,7H2,1-5H3,(H,13,17)
InChIKeyIAISZBUMIJPURP-UHFFFAOYSA-N
XLogP1.29
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 ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1R)-2-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamate
CID 125181056
tert-butyl N-(2-hydroxy-1-pyridin-2-ylethyl)carbamate
CID 10728628
tert-butyl N-[2-amino-1-(1-methyltriazol-4-yl)ethyl]carbamate
CID 130598570
(3S)-3-(1,5-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 79584929
(3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 83089458
tert-butyl N-[(1R)-1-(2-fluoro-5-methylphenyl)-2-hydroxyethyl]carbamate
CID 69109171
tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]carbamate
CID 125041772
tert-butyl N-[1-[3-(2-amino-2-oxoethyl)imidazol-4-yl]-2-hydroxyethyl]carbamate
CID 114703660
tert-butyl N-[1-(1-methylpyrazol-3-yl)ethyl]carbamate
CID 130470626
tert-butyl N-[(1S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamate
CID 97184367
tert-butyl N-[1-(4,5-dimethyl-1H-imidazol-2-yl)-2-hydroxyethyl]carbamate
CID 102970126
tert-butyl N-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2-hydroxyethyl]carbamate
CID 102237853

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-hydroxyethyl]carbamate (CID 167715077) is tert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-hydroxyethyl]carbamate is Cc1cc(C(CO)NC(=O)OC(C)(C)C)nn1C.
What is the InChIKey of tert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-hydroxyethyl]carbamate?
The InChIKey is IAISZBUMIJPURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-8-6-9(14-15(8)5)10(7-16)13-11(17)18-12(2,3)4/h6,10,16H,7H2,1-5H3,(H,13,17).
What are the key properties of tert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-hydroxyethyl]carbamate?
tert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-hydroxyethyl]carbamate has a molecular weight of 255.32 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-hydroxyethyl]carbamate is sourced from PubChem (CID 167715077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).