ethyl 5-(3-bromopropyl)-1H-pyrazole-3-carboxylate

C9H13BrN2O2 — CID 54326047

IUPACethyl 5-(3-bromopropyl)-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(CCCBr)[nH]n1
InChIInChI=1S/C9H13BrN2O2/c1-2-14-9(13)8-6-7(11-12-8)4-3-5-10/h6H,2-5H2,1H3,(H,11,12)
InChIKeySUZYFNBWZRLDOV-UHFFFAOYSA-N
MW261.12 g/mol
LogP1.91
Rot. Bonds5

About ethyl 5-(3-bromopropyl)-1H-pyrazole-3-carboxylate

ethyl 5-(3-bromopropyl)-1H-pyrazole-3-carboxylate (PubChem CID 54326047) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is ethyl 5-(3-bromopropyl)-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-bromopropyl)-1H-pyrazole-3-carboxylate
PubChem CID54326047
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Nameethyl 5-(3-bromopropyl)-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(CCCBr)[nH]n1
InChIInChI=1S/C9H13BrN2O2/c1-2-14-9(13)8-6-7(11-12-8)4-3-5-10/h6H,2-5H2,1H3,(H,11,12)
InChIKeySUZYFNBWZRLDOV-UHFFFAOYSA-N
XLogP1.91
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-pentadecyl-1H-pyrazole-3-carboxylate
CID 70581029
ethane;ethyl 5-bromo-1H-pyrazole-3-carboxylate
CID 169144775
acetylene;ethyl 5-methyl-1H-pyrazole-3-carboxylate
CID 164570952
methyl 5-butyl-1H-pyrazole-3-carboxylate
CID 82634404
ethyl 5-[3-[2,2-dimethylpropyl(methyl)silylidene]propyl]-1H-pyrazole-3-carboxylate
CID 150892596
ethyl 5-trimethylsilyl-1H-pyrazole-3-carboxylate
CID 11975148
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 5-propyl-1H-pyrazole-3-carboxylate
CID 55563304
ethyl 5-(phenylmethoxymethyl)-1H-pyrazole-3-carboxylate
CID 90326274
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55601702
ethyl 5-pentan-3-yl-1H-pyrazole-3-carboxylate
CID 71624416
tert-butyl 4-[(3-ethoxycarbonyl-1H-pyrazol-5-yl)methyl]piperazine-1-carboxylate
CID 134413991
(5-methyl-1,2-oxazol-3-yl)methyl 5-propyl-1H-pyrazole-3-carboxylate
CID 55562184

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-bromopropyl)-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(3-bromopropyl)-1H-pyrazole-3-carboxylate (CID 54326047) is ethyl 5-(3-bromopropyl)-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3-bromopropyl)-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(3-bromopropyl)-1H-pyrazole-3-carboxylate is CCOC(=O)c1cc(CCCBr)[nH]n1.
What is the InChIKey of ethyl 5-(3-bromopropyl)-1H-pyrazole-3-carboxylate?
The InChIKey is SUZYFNBWZRLDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-2-14-9(13)8-6-7(11-12-8)4-3-5-10/h6H,2-5H2,1H3,(H,11,12).
What are the key properties of ethyl 5-(3-bromopropyl)-1H-pyrazole-3-carboxylate?
ethyl 5-(3-bromopropyl)-1H-pyrazole-3-carboxylate has a molecular weight of 261.12 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-bromopropyl)-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 54326047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).