tert-butyl N-[(1-methylpyrazol-4-yl)methyl]carbamate

C10H17N3O2 — CID 63789221

IUPACtert-butyl N-[(1-methylpyrazol-4-yl)methyl]carbamate
SMILESCn1cc(CNC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C10H17N3O2/c1-10(2,3)15-9(14)11-5-8-6-12-13(4)7-8/h6-7H,5H2,1-4H3,(H,11,14)
InChIKeyDBSXMNVWFPOMGD-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.44
Rot. Bonds2

About tert-butyl N-[(1-methylpyrazol-4-yl)methyl]carbamate

tert-butyl N-[(1-methylpyrazol-4-yl)methyl]carbamate (PubChem CID 63789221) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is tert-butyl N-[(1-methylpyrazol-4-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1-methylpyrazol-4-yl)methyl]carbamate
PubChem CID63789221
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Nametert-butyl N-[(1-methylpyrazol-4-yl)methyl]carbamate
SMILESCn1cc(CNC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C10H17N3O2/c1-10(2,3)15-9(14)11-5-8-6-12-13(4)7-8/h6-7H,5H2,1-4H3,(H,11,14)
InChIKeyDBSXMNVWFPOMGD-UHFFFAOYSA-N
XLogP1.44
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1-methylpyrazol-4-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(1-methylpyrazol-4-yl)methyl]carbamate (CID 63789221) is tert-butyl N-[(1-methylpyrazol-4-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1-methylpyrazol-4-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(1-methylpyrazol-4-yl)methyl]carbamate is Cn1cc(CNC(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl N-[(1-methylpyrazol-4-yl)methyl]carbamate?
The InChIKey is DBSXMNVWFPOMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-10(2,3)15-9(14)11-5-8-6-12-13(4)7-8/h6-7H,5H2,1-4H3,(H,11,14).
What are the key properties of tert-butyl N-[(1-methylpyrazol-4-yl)methyl]carbamate?
tert-butyl N-[(1-methylpyrazol-4-yl)methyl]carbamate has a molecular weight of 211.26 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1-methylpyrazol-4-yl)methyl]carbamate is sourced from PubChem (CID 63789221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).