tert-butyl 4-(bromomethyl)pyrazole-1-carboxylate

C9H13BrN2O2 — CID 58066672

IUPACtert-butyl 4-(bromomethyl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CBr)cn1
InChIInChI=1S/C9H13BrN2O2/c1-9(2,3)14-8(13)12-6-7(4-10)5-11-12/h5-6H,4H2,1-3H3
InChIKeyTVZQQCAMWMLAKR-UHFFFAOYSA-N
MW261.12 g/mol
LogP2.56
Rot. Bonds1

About tert-butyl 4-(bromomethyl)pyrazole-1-carboxylate

tert-butyl 4-(bromomethyl)pyrazole-1-carboxylate (PubChem CID 58066672) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is tert-butyl 4-(bromomethyl)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(bromomethyl)pyrazole-1-carboxylate
PubChem CID58066672
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Nametert-butyl 4-(bromomethyl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CBr)cn1
InChIInChI=1S/C9H13BrN2O2/c1-9(2,3)14-8(13)12-6-7(4-10)5-11-12/h5-6H,4H2,1-3H3
InChIKeyTVZQQCAMWMLAKR-UHFFFAOYSA-N
XLogP2.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(bromomethyl)pyrazole-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

1-Boc-pyrazole
CID 14499414
1-Boc-4-iodopyrazole
CID 17750224
1-Boc-4-bromopyrazole
CID 45789723
1-tert-Butoxycarbonyl-1H-pyrazole-4-boronic acid
CID 44118675
tert-butyl 4-ethynyl-1H-pyrazole-1-carboxylate
CID 45382264
tert-Butyl 3-bromo-1H-pyrazole-1-carboxylate
CID 118988885
tert-butyl N-((5-bromo-1-methyl-1H-pyrazol-4-yl)methyl)carbamate
CID 155820910
tert-butyl 4-sulfanyl-1H-pyrazole-1-carboxylate
CID 165910736
tert-butyl 4-methyl-1H-pyrazole-1-carboxylate
CID 23021524
tert-Butyl 4-(difluoromethyl)-1H-pyrazole-1-carboxylate
CID 133080778
tert-butyl 4-(trifluoromethyl)-1H-pyrazole-1-carboxylate
CID 153311545
Tert-butyl 4-bromo-3-fluoropyrazole-1-carboxylate
CID 170598995

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(bromomethyl)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(bromomethyl)pyrazole-1-carboxylate (CID 58066672) is tert-butyl 4-(bromomethyl)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(bromomethyl)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(bromomethyl)pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(CBr)cn1.
What is the InChIKey of tert-butyl 4-(bromomethyl)pyrazole-1-carboxylate?
The InChIKey is TVZQQCAMWMLAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-9(2,3)14-8(13)12-6-7(4-10)5-11-12/h5-6H,4H2,1-3H3.
What are the key properties of tert-butyl 4-(bromomethyl)pyrazole-1-carboxylate?
tert-butyl 4-(bromomethyl)pyrazole-1-carboxylate has a molecular weight of 261.12 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(bromomethyl)pyrazole-1-carboxylate is sourced from PubChem (CID 58066672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).