ethyl 4-[(E)-2-chloroprop-1-enyl]-5-ethenyl-1H-pyrazole-3-carboxylate

C11H13ClN2O2 — CID 134341541

IUPACethyl 4-[(E)-2-chloroprop-1-enyl]-5-ethenyl-1H-pyrazole-3-carboxylate
SMILESC=Cc1[nH]nc(C(=O)OCC)c1/C=C(\C)Cl
InChIInChI=1S/C11H13ClN2O2/c1-4-9-8(6-7(3)12)10(14-13-9)11(15)16-5-2/h4,6H,1,5H2,2-3H3,(H,13,14)/b7-6+
InChIKeyPQFIRRFUNBRSFJ-VOTSOKGWSA-N
MW240.69 g/mol
LogP2.83
Rot. Bonds4

About ethyl 4-[(E)-2-chloroprop-1-enyl]-5-ethenyl-1H-pyrazole-3-carboxylate

ethyl 4-[(E)-2-chloroprop-1-enyl]-5-ethenyl-1H-pyrazole-3-carboxylate (PubChem CID 134341541) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is ethyl 4-[(E)-2-chloroprop-1-enyl]-5-ethenyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-2-chloroprop-1-enyl]-5-ethenyl-1H-pyrazole-3-carboxylate
PubChem CID134341541
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Nameethyl 4-[(E)-2-chloroprop-1-enyl]-5-ethenyl-1H-pyrazole-3-carboxylate
SMILESC=Cc1[nH]nc(C(=O)OCC)c1/C=C(\C)Cl
InChIInChI=1S/C11H13ClN2O2/c1-4-9-8(6-7(3)12)10(14-13-9)11(15)16-5-2/h4,6H,1,5H2,2-3H3,(H,13,14)/b7-6+
InChIKeyPQFIRRFUNBRSFJ-VOTSOKGWSA-N
XLogP2.83
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;ethyl 4,5-dimethyl-1H-pyrazole-3-carboxylate
CID 145047369
5-ethoxycarbonyl-2H-triazole-4-carboxylic acid
CID 12998518
ethyl 5-chloro-2H-triazole-4-carboxylate
CID 6405202
ethyl 4-amino-5-bromo-1H-pyrazole-3-carboxylate
CID 75525002
ethyl 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine-3-carboxylate
CID 21056777
ethyl 4-oxo-5,6-dihydro-1H-cyclopenta[c]pyrazole-3-carboxylate
CID 131456675
ethyl 5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxylate
CID 65379797
ethyl 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate
CID 71308089
ethyl 4-oxo-1,5,6,7-tetrahydropyrazolo[3,4-c]pyridine-3-carboxylate
CID 141380718
ethyl 5-ethenyl-4-methyl-1,2-oxazole-3-carboxylate
CID 118511048
chloroethene;ethyl acetate
CID 19771492
ethyl 5-(4-chlorobutyl)-4-methyl-1H-pyrazole-3-carboxylate
CID 69492939

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-2-chloroprop-1-enyl]-5-ethenyl-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[(E)-2-chloroprop-1-enyl]-5-ethenyl-1H-pyrazole-3-carboxylate (CID 134341541) is ethyl 4-[(E)-2-chloroprop-1-enyl]-5-ethenyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-2-chloroprop-1-enyl]-5-ethenyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[(E)-2-chloroprop-1-enyl]-5-ethenyl-1H-pyrazole-3-carboxylate is C=Cc1[nH]nc(C(=O)OCC)c1/C=C(\C)Cl.
What is the InChIKey of ethyl 4-[(E)-2-chloroprop-1-enyl]-5-ethenyl-1H-pyrazole-3-carboxylate?
The InChIKey is PQFIRRFUNBRSFJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H13ClN2O2/c1-4-9-8(6-7(3)12)10(14-13-9)11(15)16-5-2/h4,6H,1,5H2,2-3H3,(H,13,14)/b7-6+.
What are the key properties of ethyl 4-[(E)-2-chloroprop-1-enyl]-5-ethenyl-1H-pyrazole-3-carboxylate?
ethyl 4-[(E)-2-chloroprop-1-enyl]-5-ethenyl-1H-pyrazole-3-carboxylate has a molecular weight of 240.69 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-2-chloroprop-1-enyl]-5-ethenyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 134341541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).