ethyl 5-(4-chlorobutyl)-4-methyl-1H-pyrazole-3-carboxylate

C11H17ClN2O2 — CID 69492939

IUPACethyl 5-(4-chlorobutyl)-4-methyl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(CCCCCl)c1C
InChIInChI=1S/C11H17ClN2O2/c1-3-16-11(15)10-8(2)9(13-14-10)6-4-5-7-12/h3-7H2,1-2H3,(H,13,14)
InChIKeyUOOCIBMRSMEAJA-UHFFFAOYSA-N
MW244.72 g/mol
LogP2.46
Rot. Bonds6

About ethyl 5-(4-chlorobutyl)-4-methyl-1H-pyrazole-3-carboxylate

ethyl 5-(4-chlorobutyl)-4-methyl-1H-pyrazole-3-carboxylate (PubChem CID 69492939) has the molecular formula C11H17ClN2O2 and a molecular weight of 244.72 g/mol. Its IUPAC name is ethyl 5-(4-chlorobutyl)-4-methyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorobutyl)-4-methyl-1H-pyrazole-3-carboxylate
PubChem CID69492939
Molecular FormulaC11H17ClN2O2
Molecular Weight244.72 g/mol
Exact Mass244.10
IUPAC Nameethyl 5-(4-chlorobutyl)-4-methyl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(CCCCCl)c1C
InChIInChI=1S/C11H17ClN2O2/c1-3-16-11(15)10-8(2)9(13-14-10)6-4-5-7-12/h3-7H2,1-2H3,(H,13,14)
InChIKeyUOOCIBMRSMEAJA-UHFFFAOYSA-N
XLogP2.46
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 4,5-dimethyl-1H-pyrazole-3-carboxylate
CID 145047369
ethyl 5-(ethoxymethyl)-4-ethyl-1H-pyrazole-3-carboxylate
CID 123927688
4-methyl-5-propyl-1H-pyrazole-3-carboxylic acid
CID 70208917
ethane;ethyl 5-cyclopropyl-4-methyl-1H-pyrazole-3-carboxylate
CID 166528664
ethyl 5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxylate
CID 65379797
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CID 59079325
ethyl 5-chloro-2H-triazole-4-carboxylate
CID 6405202
ethyl 2-amino-5-(3-chloropropyl)-1,3-thiazole-4-carboxylate
CID 59418686
ethyl 4-amino-5-bromo-1H-pyrazole-3-carboxylate
CID 75525002
ethyl 4-(3-ethoxy-3-oxopropyl)-5-methyl-1H-pyrazole-3-carboxylate
CID 156825900
ethyl 5-bromo-4-cyano-1H-pyrazole-3-carboxylate
CID 118651490
ethyl 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate
CID 71308089

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorobutyl)-4-methyl-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-chlorobutyl)-4-methyl-1H-pyrazole-3-carboxylate (CID 69492939) is ethyl 5-(4-chlorobutyl)-4-methyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorobutyl)-4-methyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorobutyl)-4-methyl-1H-pyrazole-3-carboxylate is CCOC(=O)c1n[nH]c(CCCCCl)c1C.
What is the InChIKey of ethyl 5-(4-chlorobutyl)-4-methyl-1H-pyrazole-3-carboxylate?
The InChIKey is UOOCIBMRSMEAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O2/c1-3-16-11(15)10-8(2)9(13-14-10)6-4-5-7-12/h3-7H2,1-2H3,(H,13,14).
What are the key properties of ethyl 5-(4-chlorobutyl)-4-methyl-1H-pyrazole-3-carboxylate?
ethyl 5-(4-chlorobutyl)-4-methyl-1H-pyrazole-3-carboxylate has a molecular weight of 244.72 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorobutyl)-4-methyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 69492939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).