tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2-hydroxyethyl)carbamate;ethane

C14H26BrN3O3 — CID 164538661

IUPACtert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2-hydroxyethyl)carbamate;ethane
SMILESCC.Cn1ncc(Br)c1CN(CCO)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20BrN3O3.C2H6/c1-12(2,3)19-11(18)16(5-6-17)8-10-9(13)7-14-15(10)4;1-2/h7,17H,5-6,8H2,1-4H3;1-2H3
InChIKeyZMJOQRWGEYZVQY-UHFFFAOYSA-N
MW364.28 g/mol
LogP2.94
Rot. Bonds4

About tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2-hydroxyethyl)carbamate;ethane

tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2-hydroxyethyl)carbamate;ethane (PubChem CID 164538661) has the molecular formula C14H26BrN3O3 and a molecular weight of 364.28 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2-hydroxyethyl)carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2-hydroxyethyl)carbamate;ethane
PubChem CID164538661
Molecular FormulaC14H26BrN3O3
Molecular Weight364.28 g/mol
Exact Mass363.12
IUPAC Nametert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2-hydroxyethyl)carbamate;ethane
SMILESCC.Cn1ncc(Br)c1CN(CCO)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20BrN3O3.C2H6/c1-12(2,3)19-11(18)16(5-6-17)8-10-9(13)7-14-15(10)4;1-2/h7,17H,5-6,8H2,1-4H3;1-2H3
InChIKeyZMJOQRWGEYZVQY-UHFFFAOYSA-N
XLogP2.94
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Bromo-6,7-dihydro-4H-pyrazolo(1,5-a)pyrazine-5-carboxylic acid tert-butyl ester
CID 72212688
tert-butyl N-((4-bromo-1-methyl-1H-pyrazol-5-yl)methyl)carbamate
CID 125511659
tert-butyl 3-bromo-6-methyl-4H,5H,6H,7H-pyrazolo(1,5-a)pyrazine-5-carboxylate
CID 130794219
tert-butyl N-[(2S)-3-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-hydroxypropyl]-N-methylcarbamate
CID 171359209
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(4-bromo-2-methylpyrazol-3-yl)methyl]piperazine-1-carboxylate
CID 89682605
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(1-methyl-4-methylbromanuidylpyrazol-5-yl)methyl]piperazine-1-carboxylate
CID 149367088
Tert-butyl 3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate
CID 175861570
1-[(4-Bromo-1-methylpyrazol-3-yl)methyl-(2,2-difluoroethyl)amino]propan-2-yl-methylcarbamic acid
CID 176164438
tert-Butyl 4-bromo-3-methyl-1H-pyrazole-1-carboxylate
CID 53216939
Tert-butyl 4-(4-bromo-3-methyl-pyrazol-1-yl)piperidine-1-carboxylate
CID 58293746
Tert-butyl 4-(4-bromo-3-methylpyrazol-1-yl)azepane-1-carboxylate
CID 58293798
Tert-butyl 4-(4-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate
CID 59392614

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2-hydroxyethyl)carbamate;ethane?
The IUPAC name of tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2-hydroxyethyl)carbamate;ethane (CID 164538661) is tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2-hydroxyethyl)carbamate;ethane.
What is the SMILES notation for tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2-hydroxyethyl)carbamate;ethane?
The canonical SMILES for tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2-hydroxyethyl)carbamate;ethane is CC.Cn1ncc(Br)c1CN(CCO)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2-hydroxyethyl)carbamate;ethane?
The InChIKey is ZMJOQRWGEYZVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O3.C2H6/c1-12(2,3)19-11(18)16(5-6-17)8-10-9(13)7-14-15(10)4;1-2/h7,17H,5-6,8H2,1-4H3;1-2H3.
What are the key properties of tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2-hydroxyethyl)carbamate;ethane?
tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2-hydroxyethyl)carbamate;ethane has a molecular weight of 364.28 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2-hydroxyethyl)carbamate;ethane is sourced from PubChem (CID 164538661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).