tert-butyl N-[4-(3-aminopyrazol-1-yl)but-2-ynyl]carbamate

C12H18N4O2 — CID 67190553

IUPACtert-butyl N-[4-(3-aminopyrazol-1-yl)but-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#CCn1ccc(N)n1
InChIInChI=1S/C12H18N4O2/c1-12(2,3)18-11(17)14-7-4-5-8-16-9-6-10(13)15-16/h6,9H,7-8H2,1-3H3,(H2,13,15)(H,14,17)
InChIKeyRHIVHFRKKWKELN-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.99
Rot. Bonds2

About tert-butyl N-[4-(3-aminopyrazol-1-yl)but-2-ynyl]carbamate

tert-butyl N-[4-(3-aminopyrazol-1-yl)but-2-ynyl]carbamate (PubChem CID 67190553) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is tert-butyl N-[4-(3-aminopyrazol-1-yl)but-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-aminopyrazol-1-yl)but-2-ynyl]carbamate
PubChem CID67190553
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Nametert-butyl N-[4-(3-aminopyrazol-1-yl)but-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#CCn1ccc(N)n1
InChIInChI=1S/C12H18N4O2/c1-12(2,3)18-11(17)14-7-4-5-8-16-9-6-10(13)15-16/h6,9H,7-8H2,1-3H3,(H2,13,15)(H,14,17)
InChIKeyRHIVHFRKKWKELN-UHFFFAOYSA-N
XLogP0.99
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-aminopyrazol-1-yl)but-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-aminopyrazol-1-yl)but-2-ynyl]carbamate (CID 67190553) is tert-butyl N-[4-(3-aminopyrazol-1-yl)but-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-aminopyrazol-1-yl)but-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-aminopyrazol-1-yl)but-2-ynyl]carbamate is CC(C)(C)OC(=O)NCC#CCn1ccc(N)n1.
What is the InChIKey of tert-butyl N-[4-(3-aminopyrazol-1-yl)but-2-ynyl]carbamate?
The InChIKey is RHIVHFRKKWKELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-12(2,3)18-11(17)14-7-4-5-8-16-9-6-10(13)15-16/h6,9H,7-8H2,1-3H3,(H2,13,15)(H,14,17).
What are the key properties of tert-butyl N-[4-(3-aminopyrazol-1-yl)but-2-ynyl]carbamate?
tert-butyl N-[4-(3-aminopyrazol-1-yl)but-2-ynyl]carbamate has a molecular weight of 250.30 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-aminopyrazol-1-yl)but-2-ynyl]carbamate is sourced from PubChem (CID 67190553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).