4-(4-bromobut-1-ynyl)-1-propan-2-ylpyrazole

C10H13BrN2 — CID 170465725

IUPAC4-(4-bromobut-1-ynyl)-1-propan-2-ylpyrazole
SMILESCC(C)n1cc(C#CCCBr)cn1
InChIInChI=1S/C10H13BrN2/c1-9(2)13-8-10(7-12-13)5-3-4-6-11/h7-9H,4,6H2,1-2H3
InChIKeyIKPAOJXCAQCDLE-UHFFFAOYSA-N
MW241.13 g/mol
LogP2.60
Rot. Bonds2

About 4-(4-bromobut-1-ynyl)-1-propan-2-ylpyrazole

4-(4-bromobut-1-ynyl)-1-propan-2-ylpyrazole (PubChem CID 170465725) has the molecular formula C10H13BrN2 and a molecular weight of 241.13 g/mol. Its IUPAC name is 4-(4-bromobut-1-ynyl)-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name4-(4-bromobut-1-ynyl)-1-propan-2-ylpyrazole
PubChem CID170465725
Molecular FormulaC10H13BrN2
Molecular Weight241.13 g/mol
Exact Mass240.03
IUPAC Name4-(4-bromobut-1-ynyl)-1-propan-2-ylpyrazole
SMILESCC(C)n1cc(C#CCCBr)cn1
InChIInChI=1S/C10H13BrN2/c1-9(2)13-8-10(7-12-13)5-3-4-6-11/h7-9H,4,6H2,1-2H3
InChIKeyIKPAOJXCAQCDLE-UHFFFAOYSA-N
XLogP2.60
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.13
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 162755432
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N-methyl-4-(1-methylpyrazol-4-yl)but-3-yn-1-amine
CID 170463709
methane;4-(2-methylpropyl)-1-propan-2-ylpyrazole
CID 159150030
1-propan-2-ylpyrazol-4-amine;dihydrochloride
CID 122360212
5-(4-bromobut-1-ynyl)pyrimidine-2-carboxylic acid
CID 170466052
1-pentan-2-ylpyrazole-4-carbonitrile
CID 126972627
4-(bromomethyl)-1-(1-fluoroethyl)pyrazole
CID 149268432
2-amino-1-(1-propan-2-ylpyrazol-4-yl)propan-1-ol
CID 112709525
N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-2-amine
CID 61270976
tributyl-(1-propan-2-ylpyrazol-4-yl)stannane
CID 58266758
5-(4-bromobut-1-ynyl)-2-methylbenzonitrile
CID 170466107

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobut-1-ynyl)-1-propan-2-ylpyrazole?
The IUPAC name of 4-(4-bromobut-1-ynyl)-1-propan-2-ylpyrazole (CID 170465725) is 4-(4-bromobut-1-ynyl)-1-propan-2-ylpyrazole.
What is the SMILES notation for 4-(4-bromobut-1-ynyl)-1-propan-2-ylpyrazole?
The canonical SMILES for 4-(4-bromobut-1-ynyl)-1-propan-2-ylpyrazole is CC(C)n1cc(C#CCCBr)cn1.
What is the InChIKey of 4-(4-bromobut-1-ynyl)-1-propan-2-ylpyrazole?
The InChIKey is IKPAOJXCAQCDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2/c1-9(2)13-8-10(7-12-13)5-3-4-6-11/h7-9H,4,6H2,1-2H3.
What are the key properties of 4-(4-bromobut-1-ynyl)-1-propan-2-ylpyrazole?
4-(4-bromobut-1-ynyl)-1-propan-2-ylpyrazole has a molecular weight of 241.13 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobut-1-ynyl)-1-propan-2-ylpyrazole is sourced from PubChem (CID 170465725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).