4-[2-(bromomethyl)-3-methylbutoxy]-1-propylpyrazole

C12H21BrN2O — CID 116800925

IUPAC4-[2-(bromomethyl)-3-methylbutoxy]-1-propylpyrazole
SMILESCCCn1cc(OCC(CBr)C(C)C)cn1
InChIInChI=1S/C12H21BrN2O/c1-4-5-15-8-12(7-14-15)16-9-11(6-13)10(2)3/h7-8,10-11H,4-6,9H2,1-3H3
InChIKeyBUCBUFSIVQLBDF-UHFFFAOYSA-N
MW289.22 g/mol
LogP3.34
Rot. Bonds7

About 4-[2-(bromomethyl)-3-methylbutoxy]-1-propylpyrazole

4-[2-(bromomethyl)-3-methylbutoxy]-1-propylpyrazole (PubChem CID 116800925) has the molecular formula C12H21BrN2O and a molecular weight of 289.22 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-3-methylbutoxy]-1-propylpyrazole.

Molecular Properties

Compound Name4-[2-(bromomethyl)-3-methylbutoxy]-1-propylpyrazole
PubChem CID116800925
Molecular FormulaC12H21BrN2O
Molecular Weight289.22 g/mol
Exact Mass288.08
IUPAC Name4-[2-(bromomethyl)-3-methylbutoxy]-1-propylpyrazole
SMILESCCCn1cc(OCC(CBr)C(C)C)cn1
InChIInChI=1S/C12H21BrN2O/c1-4-5-15-8-12(7-14-15)16-9-11(6-13)10(2)3/h7-8,10-11H,4-6,9H2,1-3H3
InChIKeyBUCBUFSIVQLBDF-UHFFFAOYSA-N
XLogP3.34
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-propan-2-yl-3-(1-propylpyrazol-4-yl)oxypropan-1-amine
CID 103075179
4-propoxy-1-propylpyrazole
CID 116805185
4-(5-chloro-3-methylpentoxy)-1-propylpyrazole
CID 116800930
2-(1-propylpyrazol-4-yl)oxyacetonitrile
CID 116805140
2-[4-[(1-propylpyrazol-4-yl)oxymethyl]phenyl]propan-1-amine
CID 105351322
3-methyl-2-(1-propylpyrazol-4-yl)oxybutanoic acid
CID 116799986
N-propan-2-yl-6-(1-propylpyrazol-4-yl)oxyhexan-1-amine
CID 116803512
1-ethyl-4-(2-methylbutoxy)pyrazole
CID 116804469
6-(1-propylpyrazol-4-yl)oxyhexan-1-ol
CID 107705463
N,N-dimethyl-3-(1-propylpyrazol-4-yl)oxypropan-1-amine
CID 114526853
2,2-dimethyl-N-propan-2-yl-3-(1-propylpyrazol-4-yl)oxypropan-1-amine
CID 116803505
N-(2-methylpropyl)-2-(1-propylpyrazol-4-yl)oxyacetamide
CID 116804964

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-3-methylbutoxy]-1-propylpyrazole?
The IUPAC name of 4-[2-(bromomethyl)-3-methylbutoxy]-1-propylpyrazole (CID 116800925) is 4-[2-(bromomethyl)-3-methylbutoxy]-1-propylpyrazole.
What is the SMILES notation for 4-[2-(bromomethyl)-3-methylbutoxy]-1-propylpyrazole?
The canonical SMILES for 4-[2-(bromomethyl)-3-methylbutoxy]-1-propylpyrazole is CCCn1cc(OCC(CBr)C(C)C)cn1.
What is the InChIKey of 4-[2-(bromomethyl)-3-methylbutoxy]-1-propylpyrazole?
The InChIKey is BUCBUFSIVQLBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2O/c1-4-5-15-8-12(7-14-15)16-9-11(6-13)10(2)3/h7-8,10-11H,4-6,9H2,1-3H3.
What are the key properties of 4-[2-(bromomethyl)-3-methylbutoxy]-1-propylpyrazole?
4-[2-(bromomethyl)-3-methylbutoxy]-1-propylpyrazole has a molecular weight of 289.22 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-3-methylbutoxy]-1-propylpyrazole is sourced from PubChem (CID 116800925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).