ethyl 4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate

C13H11ClN2O3S — CID 75535866

IUPACethyl 4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1/C=C/C(=O)c1ccc(Cl)s1
InChIInChI=1S/C13H11ClN2O3S/c1-2-19-13(18)12-8(7-15-16-12)3-4-9(17)10-5-6-11(14)20-10/h3-7H,2H2,1H3,(H,15,16)/b4-3+
InChIKeyUZUXURZLBDYWHV-ONEGZZNKSA-N
MW310.76 g/mol
LogP3.20
Rot. Bonds5

About ethyl 4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate

ethyl 4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate (PubChem CID 75535866) has the molecular formula C13H11ClN2O3S and a molecular weight of 310.76 g/mol. Its IUPAC name is ethyl 4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate
PubChem CID75535866
Molecular FormulaC13H11ClN2O3S
Molecular Weight310.76 g/mol
Exact Mass310.02
IUPAC Nameethyl 4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1/C=C/C(=O)c1ccc(Cl)s1
InChIInChI=1S/C13H11ClN2O3S/c1-2-19-13(18)12-8(7-15-16-12)3-4-9(17)10-5-6-11(14)20-10/h3-7H,2H2,1H3,(H,15,16)/b4-3+
InChIKeyUZUXURZLBDYWHV-ONEGZZNKSA-N
XLogP3.20
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-(3-cyanophenyl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate
CID 71854891
(E)-1-(5-chlorothiophen-2-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one
CID 7946945
methyl 3-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]furan-2-carboxylate
CID 91942100
ethyl 3-(5-chlorothiophen-2-yl)-3-hydroxyprop-2-enoate
CID 170922496
ethane;ethyl 4-methyl-1H-pyrazole-5-carboxylate
CID 144671830
(Z)-1,3-bis(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 92532745
ethyl 4-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
CID 44515223
ethyl 5-[(E)-but-2-enoyl]thiophene-2-carboxylate
CID 146010349
methyl 4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoate
CID 3596046
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 8856536
(E)-3-[5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid
CID 19973531
(E)-1-(5-chlorothiophen-2-yl)-3-[2-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one
CID 52553734

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate (CID 75535866) is ethyl 4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]ncc1/C=C/C(=O)c1ccc(Cl)s1.
What is the InChIKey of ethyl 4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate?
The InChIKey is UZUXURZLBDYWHV-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H11ClN2O3S/c1-2-19-13(18)12-8(7-15-16-12)3-4-9(17)10-5-6-11(14)20-10/h3-7H,2H2,1H3,(H,15,16)/b4-3+.
What are the key properties of ethyl 4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate?
ethyl 4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate has a molecular weight of 310.76 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 75535866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).