1-(2,5-dichlorophenyl)-5-ethyl-3-[(Z)-hex-3-enyl]pyrazole-4-carboxylic acid

C18H20Cl2N2O2 — CID 134086144

IUPAC1-(2,5-dichlorophenyl)-5-ethyl-3-[(Z)-hex-3-enyl]pyrazole-4-carboxylic acid
SMILESCC/C=C\CCc1nn(-c2cc(Cl)ccc2Cl)c(CC)c1C(=O)O
InChIInChI=1S/C18H20Cl2N2O2/c1-3-5-6-7-8-14-17(18(23)24)15(4-2)22(21-14)16-11-12(19)9-10-13(16)20/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,23,24)/b6-5-
InChIKeyDMQVHNTZIPVGTM-WAYWQWQTSA-N
MW367.28 g/mol
LogP5.34
Rot. Bonds7

About 1-(2,5-dichlorophenyl)-5-ethyl-3-[(Z)-hex-3-enyl]pyrazole-4-carboxylic acid

1-(2,5-dichlorophenyl)-5-ethyl-3-[(Z)-hex-3-enyl]pyrazole-4-carboxylic acid (PubChem CID 134086144) has the molecular formula C18H20Cl2N2O2 and a molecular weight of 367.28 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-5-ethyl-3-[(Z)-hex-3-enyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-5-ethyl-3-[(Z)-hex-3-enyl]pyrazole-4-carboxylic acid
PubChem CID134086144
Molecular FormulaC18H20Cl2N2O2
Molecular Weight367.28 g/mol
Exact Mass366.09
IUPAC Name1-(2,5-dichlorophenyl)-5-ethyl-3-[(Z)-hex-3-enyl]pyrazole-4-carboxylic acid
SMILESCC/C=C\CCc1nn(-c2cc(Cl)ccc2Cl)c(CC)c1C(=O)O
InChIInChI=1S/C18H20Cl2N2O2/c1-3-5-6-7-8-14-17(18(23)24)15(4-2)22(21-14)16-11-12(19)9-10-13(16)20/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,23,24)/b6-5-
InChIKeyDMQVHNTZIPVGTM-WAYWQWQTSA-N
XLogP5.34
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.28
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-5-ethyl-3-[(Z)-hex-3-enyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-(2,5-dichlorophenyl)-5-ethyl-3-[(Z)-hex-3-enyl]pyrazole-4-carboxylic acid (CID 134086144) is 1-(2,5-dichlorophenyl)-5-ethyl-3-[(Z)-hex-3-enyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-5-ethyl-3-[(Z)-hex-3-enyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(2,5-dichlorophenyl)-5-ethyl-3-[(Z)-hex-3-enyl]pyrazole-4-carboxylic acid is CC/C=C\CCc1nn(-c2cc(Cl)ccc2Cl)c(CC)c1C(=O)O.
What is the InChIKey of 1-(2,5-dichlorophenyl)-5-ethyl-3-[(Z)-hex-3-enyl]pyrazole-4-carboxylic acid?
The InChIKey is DMQVHNTZIPVGTM-WAYWQWQTSA-N. The full InChI is InChI=1S/C18H20Cl2N2O2/c1-3-5-6-7-8-14-17(18(23)24)15(4-2)22(21-14)16-11-12(19)9-10-13(16)20/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,23,24)/b6-5-.
What are the key properties of 1-(2,5-dichlorophenyl)-5-ethyl-3-[(Z)-hex-3-enyl]pyrazole-4-carboxylic acid?
1-(2,5-dichlorophenyl)-5-ethyl-3-[(Z)-hex-3-enyl]pyrazole-4-carboxylic acid has a molecular weight of 367.28 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-5-ethyl-3-[(Z)-hex-3-enyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 134086144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).