ethyl 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate

C9H13BrN2O2 — CID 71308089

IUPACethyl 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C(C)C)c1Br
InChIInChI=1S/C9H13BrN2O2/c1-4-14-9(13)8-6(10)7(5(2)3)11-12-8/h5H,4H2,1-3H3,(H,11,12)
InChIKeyGFAYZTAWDUGKOT-UHFFFAOYSA-N
MW261.12 g/mol
LogP2.47
Rot. Bonds3

About ethyl 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate

ethyl 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate (PubChem CID 71308089) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is ethyl 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate
PubChem CID71308089
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Nameethyl 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C(C)C)c1Br
InChIInChI=1S/C9H13BrN2O2/c1-4-14-9(13)8-6(10)7(5(2)3)11-12-8/h5H,4H2,1-3H3,(H,11,12)
InChIKeyGFAYZTAWDUGKOT-UHFFFAOYSA-N
XLogP2.47
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-amino-5-bromo-1H-pyrazole-3-carboxylate
CID 75525002
N-(3-aminobutyl)-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide;hydrochloride
CID 119497916
ethane;ethyl 4,5-dimethyl-1H-pyrazole-3-carboxylate
CID 145047369
ethyl 5-bromo-4-cyano-1H-pyrazole-3-carboxylate
CID 118651490
4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 111543229
5-ethoxycarbonyl-2H-triazole-4-carboxylic acid
CID 12998518
ethyl 3-[(4-amino-5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]propanoate
CID 55033924
ethyl 5-(ethoxymethyl)-4-ethyl-1H-pyrazole-3-carboxylate
CID 123927688
ethyl 4-(3-ethoxy-3-oxopropyl)-5-methyl-1H-pyrazole-3-carboxylate
CID 156825900
ethyl 5-pentan-2-yl-2H-triazole-4-carboxylate
CID 165466422
ethyl 5-chloro-2H-triazole-4-carboxylate
CID 6405202
methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate
CID 18526038

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate (CID 71308089) is ethyl 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate is CCOC(=O)c1n[nH]c(C(C)C)c1Br.
What is the InChIKey of ethyl 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate?
The InChIKey is GFAYZTAWDUGKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-4-14-9(13)8-6(10)7(5(2)3)11-12-8/h5H,4H2,1-3H3,(H,11,12).
What are the key properties of ethyl 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate?
ethyl 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate has a molecular weight of 261.12 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 71308089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).