ethyl 3-[5-(4-chlorophenyl)-1-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)pyrazol-3-yl]propanoate

C22H25ClN2O3 — CID 163507442

IUPACethyl 3-[5-(4-chlorophenyl)-1-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)pyrazol-3-yl]propanoate
SMILESCCOC(=O)CCc1cc(-c2ccc(Cl)cc2)n(C2=CCC(C)(OC)C=C2)n1
InChIInChI=1S/C22H25ClN2O3/c1-4-28-21(26)10-9-18-15-20(16-5-7-17(23)8-6-16)25(24-18)19-11-13-22(2,27-3)14-12-19/h5-8,11-13,15H,4,9-10,14H2,1-3H3
InChIKeyCZSNRLBUHPWPLS-UHFFFAOYSA-N
MW400.91 g/mol
LogP4.91
Rot. Bonds7

About ethyl 3-[5-(4-chlorophenyl)-1-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)pyrazol-3-yl]propanoate

ethyl 3-[5-(4-chlorophenyl)-1-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)pyrazol-3-yl]propanoate (PubChem CID 163507442) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is ethyl 3-[5-(4-chlorophenyl)-1-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)pyrazol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-(4-chlorophenyl)-1-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)pyrazol-3-yl]propanoate
PubChem CID163507442
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Nameethyl 3-[5-(4-chlorophenyl)-1-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)pyrazol-3-yl]propanoate
SMILESCCOC(=O)CCc1cc(-c2ccc(Cl)cc2)n(C2=CCC(C)(OC)C=C2)n1
InChIInChI=1S/C22H25ClN2O3/c1-4-28-21(26)10-9-18-15-20(16-5-7-17(23)8-6-16)25(24-18)19-11-13-22(2,27-3)14-12-19/h5-8,11-13,15H,4,9-10,14H2,1-3H3
InChIKeyCZSNRLBUHPWPLS-UHFFFAOYSA-N
XLogP4.91
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(4-chlorophenyl)-1-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)pyrazol-3-yl]propanoate?
The IUPAC name of ethyl 3-[5-(4-chlorophenyl)-1-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)pyrazol-3-yl]propanoate (CID 163507442) is ethyl 3-[5-(4-chlorophenyl)-1-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)pyrazol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-(4-chlorophenyl)-1-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)pyrazol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[5-(4-chlorophenyl)-1-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)pyrazol-3-yl]propanoate is CCOC(=O)CCc1cc(-c2ccc(Cl)cc2)n(C2=CCC(C)(OC)C=C2)n1.
What is the InChIKey of ethyl 3-[5-(4-chlorophenyl)-1-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)pyrazol-3-yl]propanoate?
The InChIKey is CZSNRLBUHPWPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-4-28-21(26)10-9-18-15-20(16-5-7-17(23)8-6-16)25(24-18)19-11-13-22(2,27-3)14-12-19/h5-8,11-13,15H,4,9-10,14H2,1-3H3.
What are the key properties of ethyl 3-[5-(4-chlorophenyl)-1-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)pyrazol-3-yl]propanoate?
ethyl 3-[5-(4-chlorophenyl)-1-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)pyrazol-3-yl]propanoate has a molecular weight of 400.91 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(4-chlorophenyl)-1-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)pyrazol-3-yl]propanoate is sourced from PubChem (CID 163507442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).