tert-butyl N-[(2S)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)oxypropyl]-N-methylcarbamate

C14H24BrN3O3 — CID 177367276

IUPACtert-butyl N-[(2S)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)oxypropyl]-N-methylcarbamate
SMILESCc1nn(C)c(O[C@@H](C)CN(C)C(=O)OC(C)(C)C)c1Br
InChIInChI=1S/C14H24BrN3O3/c1-9(8-17(6)13(19)21-14(3,4)5)20-12-11(15)10(2)16-18(12)7/h9H,8H2,1-7H3/t9-/m0/s1
InChIKeyHIDJWQBHJLRXMW-VIFPVBQESA-N
MW362.27 g/mol
LogP3.13
Rot. Bonds4

About tert-butyl N-[(2S)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)oxypropyl]-N-methylcarbamate

tert-butyl N-[(2S)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)oxypropyl]-N-methylcarbamate (PubChem CID 177367276) has the molecular formula C14H24BrN3O3 and a molecular weight of 362.27 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)oxypropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)oxypropyl]-N-methylcarbamate
PubChem CID177367276
Molecular FormulaC14H24BrN3O3
Molecular Weight362.27 g/mol
Exact Mass361.10
IUPAC Nametert-butyl N-[(2S)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)oxypropyl]-N-methylcarbamate
SMILESCc1nn(C)c(O[C@@H](C)CN(C)C(=O)OC(C)(C)C)c1Br
InChIInChI=1S/C14H24BrN3O3/c1-9(8-17(6)13(19)21-14(3,4)5)20-12-11(15)10(2)16-18(12)7/h9H,8H2,1-7H3/t9-/m0/s1
InChIKeyHIDJWQBHJLRXMW-VIFPVBQESA-N
XLogP3.13
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)oxypropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)oxypropyl]-N-methylcarbamate (CID 177367276) is tert-butyl N-[(2S)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)oxypropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)oxypropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)oxypropyl]-N-methylcarbamate is Cc1nn(C)c(O[C@@H](C)CN(C)C(=O)OC(C)(C)C)c1Br.
What is the InChIKey of tert-butyl N-[(2S)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)oxypropyl]-N-methylcarbamate?
The InChIKey is HIDJWQBHJLRXMW-VIFPVBQESA-N. The full InChI is InChI=1S/C14H24BrN3O3/c1-9(8-17(6)13(19)21-14(3,4)5)20-12-11(15)10(2)16-18(12)7/h9H,8H2,1-7H3/t9-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)oxypropyl]-N-methylcarbamate?
tert-butyl N-[(2S)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)oxypropyl]-N-methylcarbamate has a molecular weight of 362.27 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)oxypropyl]-N-methylcarbamate is sourced from PubChem (CID 177367276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).