1-(2,5-dichlorophenyl)-3-hex-3-enyl-5-propan-2-ylpyrazole-4-carboxylic acid

C19H22Cl2N2O2 — CID 3690605

IUPAC1-(2,5-dichlorophenyl)-3-hex-3-enyl-5-propan-2-ylpyrazole-4-carboxylic acid
SMILESCCC=CCCc1nn(-c2cc(Cl)ccc2Cl)c(C(C)C)c1C(=O)O
InChIInChI=1S/C19H22Cl2N2O2/c1-4-5-6-7-8-15-17(19(24)25)18(12(2)3)23(22-15)16-11-13(20)9-10-14(16)21/h5-6,9-12H,4,7-8H2,1-3H3,(H,24,25)
InChIKeyMAYHFGKQTQHBCL-UHFFFAOYSA-N
MW381.30 g/mol
LogP5.90
Rot. Bonds7

About 1-(2,5-dichlorophenyl)-3-hex-3-enyl-5-propan-2-ylpyrazole-4-carboxylic acid

1-(2,5-dichlorophenyl)-3-hex-3-enyl-5-propan-2-ylpyrazole-4-carboxylic acid (PubChem CID 3690605) has the molecular formula C19H22Cl2N2O2 and a molecular weight of 381.30 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-hex-3-enyl-5-propan-2-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-hex-3-enyl-5-propan-2-ylpyrazole-4-carboxylic acid
PubChem CID3690605
Molecular FormulaC19H22Cl2N2O2
Molecular Weight381.30 g/mol
Exact Mass380.11
IUPAC Name1-(2,5-dichlorophenyl)-3-hex-3-enyl-5-propan-2-ylpyrazole-4-carboxylic acid
SMILESCCC=CCCc1nn(-c2cc(Cl)ccc2Cl)c(C(C)C)c1C(=O)O
InChIInChI=1S/C19H22Cl2N2O2/c1-4-5-6-7-8-15-17(19(24)25)18(12(2)3)23(22-15)16-11-13(20)9-10-14(16)21/h5-6,9-12H,4,7-8H2,1-3H3,(H,24,25)
InChIKeyMAYHFGKQTQHBCL-UHFFFAOYSA-N
XLogP5.90
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.30
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dichlorophenyl)-5-ethyl-3-[(Z)-hex-3-enyl]pyrazole-4-carboxylic acid
CID 134086144
1-(2,5-dichlorophenyl)-3-ethyl-5-propan-2-ylpyrazole-4-carboxylic acid
CID 3687135
1-(3-chloro-4-fluorophenyl)-3-[(Z)-hex-3-enyl]-5-methylpyrazole-4-carboxylic acid
CID 134086161
1-(2,5-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carboxylic acid
CID 3763664
1-(2,5-dichlorophenyl)-3-ethyl-5-phenylpyrazole-4-carboxylic acid
CID 3344991
1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 3699576
1-(2,5-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 43652650
1-(4-tert-butylphenyl)-3-hex-3-enyl-5-methylpyrazole-4-carboxylic acid
CID 3864772
1-(2,4-dichlorophenyl)-3,5-diethylpyrazole-4-carboxylic acid
CID 107430854
1-(3-chloro-4-fluorophenyl)-5-propan-2-yl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid
CID 3728413
5-chloro-1-(2-chlorophenyl)-3-propylpyrazole-4-carboxylic acid
CID 43381541
4-chloro-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxybenzoic acid
CID 44625984

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3-hex-3-enyl-5-propan-2-ylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-hex-3-enyl-5-propan-2-ylpyrazole-4-carboxylic acid (CID 3690605) is 1-(2,5-dichlorophenyl)-3-hex-3-enyl-5-propan-2-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-hex-3-enyl-5-propan-2-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-hex-3-enyl-5-propan-2-ylpyrazole-4-carboxylic acid is CCC=CCCc1nn(-c2cc(Cl)ccc2Cl)c(C(C)C)c1C(=O)O.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-hex-3-enyl-5-propan-2-ylpyrazole-4-carboxylic acid?
The InChIKey is MAYHFGKQTQHBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2O2/c1-4-5-6-7-8-15-17(19(24)25)18(12(2)3)23(22-15)16-11-13(20)9-10-14(16)21/h5-6,9-12H,4,7-8H2,1-3H3,(H,24,25).
What are the key properties of 1-(2,5-dichlorophenyl)-3-hex-3-enyl-5-propan-2-ylpyrazole-4-carboxylic acid?
1-(2,5-dichlorophenyl)-3-hex-3-enyl-5-propan-2-ylpyrazole-4-carboxylic acid has a molecular weight of 381.30 g/mol, XLogP of 5.90, 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)-3-hex-3-enyl-5-propan-2-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 3690605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).