ethyl 4-(4-chloro-1-phenylpyrazol-3-yl)butanoate

C15H17ClN2O2 — CID 135008799

IUPACethyl 4-(4-chloro-1-phenylpyrazol-3-yl)butanoate
SMILESCCOC(=O)CCCc1nn(-c2ccccc2)cc1Cl
InChIInChI=1S/C15H17ClN2O2/c1-2-20-15(19)10-6-9-14-13(16)11-18(17-14)12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3
InChIKeyCHDMBUYCOPXFOR-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.41
Rot. Bonds6

About ethyl 4-(4-chloro-1-phenylpyrazol-3-yl)butanoate

ethyl 4-(4-chloro-1-phenylpyrazol-3-yl)butanoate (PubChem CID 135008799) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is ethyl 4-(4-chloro-1-phenylpyrazol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-chloro-1-phenylpyrazol-3-yl)butanoate
PubChem CID135008799
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Nameethyl 4-(4-chloro-1-phenylpyrazol-3-yl)butanoate
SMILESCCOC(=O)CCCc1nn(-c2ccccc2)cc1Cl
InChIInChI=1S/C15H17ClN2O2/c1-2-20-15(19)10-6-9-14-13(16)11-18(17-14)12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3
InChIKeyCHDMBUYCOPXFOR-UHFFFAOYSA-N
XLogP3.41
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-chlorophenyl)butanoate
CID 14921100
1-(4-chloro-1-phenylpyrazol-3-yl)-N-methylmethanamine
CID 83890375
ethyl 4-[5-[amino(phenyl)methyl]imidazol-1-yl]butanoate
CID 114706337
ethyl 4-[[2-[2-(1-phenylpyrazol-4-yl)acetyl]oxyacetyl]amino]butanoate
CID 31022629
ethyl 4-(2-hydroxyphenyl)butanoate
CID 22461645
ethyl 3-bromo-1-phenylpyrazole-4-carboxylate
CID 121014552
2-[4-chloro-1-(3-methylphenyl)pyrazol-3-yl]ethanamine
CID 83896835
ethyl 4-amino-4-(1-phenylpyrazol-4-yl)butanoate
CID 60861163
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
ethyl (3R)-3-hydroxy-4-[3-(3-methyl-1-phenylpyrazol-4-yl)propylamino]-4-oxobutanoate
CID 124734868
ethyl 4-(2-phenylphenyl)butanoate
CID 67832505
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chloro-1-phenylpyrazol-3-yl)butanoate?
The IUPAC name of ethyl 4-(4-chloro-1-phenylpyrazol-3-yl)butanoate (CID 135008799) is ethyl 4-(4-chloro-1-phenylpyrazol-3-yl)butanoate.
What is the SMILES notation for ethyl 4-(4-chloro-1-phenylpyrazol-3-yl)butanoate?
The canonical SMILES for ethyl 4-(4-chloro-1-phenylpyrazol-3-yl)butanoate is CCOC(=O)CCCc1nn(-c2ccccc2)cc1Cl.
What is the InChIKey of ethyl 4-(4-chloro-1-phenylpyrazol-3-yl)butanoate?
The InChIKey is CHDMBUYCOPXFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-2-20-15(19)10-6-9-14-13(16)11-18(17-14)12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3.
What are the key properties of ethyl 4-(4-chloro-1-phenylpyrazol-3-yl)butanoate?
ethyl 4-(4-chloro-1-phenylpyrazol-3-yl)butanoate has a molecular weight of 292.77 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chloro-1-phenylpyrazol-3-yl)butanoate is sourced from PubChem (CID 135008799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).