propan-2-yl N-[3-[5-[(2-bromoacetyl)amino]-1-tert-butylpyrazol-3-yl]cyclobutyl]carbamate

C17H27BrN4O3 — CID 176998440

IUPACpropan-2-yl N-[3-[5-[(2-bromoacetyl)amino]-1-tert-butylpyrazol-3-yl]cyclobutyl]carbamate
SMILESCC(C)OC(=O)NC1CC(c2cc(NC(=O)CBr)n(C(C)(C)C)n2)C1
InChIInChI=1S/C17H27BrN4O3/c1-10(2)25-16(24)19-12-6-11(7-12)13-8-14(20-15(23)9-18)22(21-13)17(3,4)5/h8,10-12H,6-7,9H2,1-5H3,(H,19,24)(H,20,23)
InChIKeyWOHQTEBUSVLLBO-UHFFFAOYSA-N
MW415.33 g/mol
LogP3.35
Rot. Bonds5

About propan-2-yl N-[3-[5-[(2-bromoacetyl)amino]-1-tert-butylpyrazol-3-yl]cyclobutyl]carbamate

propan-2-yl N-[3-[5-[(2-bromoacetyl)amino]-1-tert-butylpyrazol-3-yl]cyclobutyl]carbamate (PubChem CID 176998440) has the molecular formula C17H27BrN4O3 and a molecular weight of 415.33 g/mol. Its IUPAC name is propan-2-yl N-[3-[5-[(2-bromoacetyl)amino]-1-tert-butylpyrazol-3-yl]cyclobutyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[3-[5-[(2-bromoacetyl)amino]-1-tert-butylpyrazol-3-yl]cyclobutyl]carbamate
PubChem CID176998440
Molecular FormulaC17H27BrN4O3
Molecular Weight415.33 g/mol
Exact Mass414.13
IUPAC Namepropan-2-yl N-[3-[5-[(2-bromoacetyl)amino]-1-tert-butylpyrazol-3-yl]cyclobutyl]carbamate
SMILESCC(C)OC(=O)NC1CC(c2cc(NC(=O)CBr)n(C(C)(C)C)n2)C1
InChIInChI=1S/C17H27BrN4O3/c1-10(2)25-16(24)19-12-6-11(7-12)13-8-14(20-15(23)9-18)22(21-13)17(3,4)5/h8,10-12H,6-7,9H2,1-5H3,(H,19,24)(H,20,23)
InChIKeyWOHQTEBUSVLLBO-UHFFFAOYSA-N
XLogP3.35
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propan-2-yl N-[3-[5-[(2-bromoacetyl)amino]-1-tert-butylpyrazol-3-yl]cyclobutyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[3-[5-[(2-bromoacetyl)amino]-1-tert-butylpyrazol-3-yl]cyclobutyl]carbamate?
The IUPAC name of propan-2-yl N-[3-[5-[(2-bromoacetyl)amino]-1-tert-butylpyrazol-3-yl]cyclobutyl]carbamate (CID 176998440) is propan-2-yl N-[3-[5-[(2-bromoacetyl)amino]-1-tert-butylpyrazol-3-yl]cyclobutyl]carbamate.
What is the SMILES notation for propan-2-yl N-[3-[5-[(2-bromoacetyl)amino]-1-tert-butylpyrazol-3-yl]cyclobutyl]carbamate?
The canonical SMILES for propan-2-yl N-[3-[5-[(2-bromoacetyl)amino]-1-tert-butylpyrazol-3-yl]cyclobutyl]carbamate is CC(C)OC(=O)NC1CC(c2cc(NC(=O)CBr)n(C(C)(C)C)n2)C1.
What is the InChIKey of propan-2-yl N-[3-[5-[(2-bromoacetyl)amino]-1-tert-butylpyrazol-3-yl]cyclobutyl]carbamate?
The InChIKey is WOHQTEBUSVLLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4O3/c1-10(2)25-16(24)19-12-6-11(7-12)13-8-14(20-15(23)9-18)22(21-13)17(3,4)5/h8,10-12H,6-7,9H2,1-5H3,(H,19,24)(H,20,23).
What are the key properties of propan-2-yl N-[3-[5-[(2-bromoacetyl)amino]-1-tert-butylpyrazol-3-yl]cyclobutyl]carbamate?
propan-2-yl N-[3-[5-[(2-bromoacetyl)amino]-1-tert-butylpyrazol-3-yl]cyclobutyl]carbamate has a molecular weight of 415.33 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[3-[5-[(2-bromoacetyl)amino]-1-tert-butylpyrazol-3-yl]cyclobutyl]carbamate is sourced from PubChem (CID 176998440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).