5-[4-(4-cyanobut-1-ynyl)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylic acid

C22H15Cl2N3O2 — CID 162705701

IUPAC5-[4-(4-cyanobut-1-ynyl)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCCC#N)cc1
InChIInChI=1S/C22H15Cl2N3O2/c1-14-20(22(28)29)26-27(19-11-10-17(23)13-18(19)24)21(14)16-8-6-15(7-9-16)5-3-2-4-12-25/h6-11,13H,2,4H2,1H3,(H,28,29)
InChIKeyARFRSAXSHYCOGR-UHFFFAOYSA-N
MW424.29 g/mol
LogP5.51
Rot. Bonds4

About 5-[4-(4-cyanobut-1-ynyl)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylic acid

5-[4-(4-cyanobut-1-ynyl)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylic acid (PubChem CID 162705701) has the molecular formula C22H15Cl2N3O2 and a molecular weight of 424.29 g/mol. Its IUPAC name is 5-[4-(4-cyanobut-1-ynyl)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(4-cyanobut-1-ynyl)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylic acid
PubChem CID162705701
Molecular FormulaC22H15Cl2N3O2
Molecular Weight424.29 g/mol
Exact Mass423.05
IUPAC Name5-[4-(4-cyanobut-1-ynyl)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCCC#N)cc1
InChIInChI=1S/C22H15Cl2N3O2/c1-14-20(22(28)29)26-27(19-11-10-17(23)13-18(19)24)21(14)16-8-6-15(7-9-16)5-3-2-4-12-25/h6-11,13H,2,4H2,1H3,(H,28,29)
InChIKeyARFRSAXSHYCOGR-UHFFFAOYSA-N
XLogP5.51
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.29
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dichlorophenyl)-5-[4-(3-hydroxyprop-1-ynyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 59232565
5-(4-but-1-ynylphenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 122198481
1-(2,4-dichlorophenyl)-5-[4-(4-isocyanobut-1-ynyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 59232515
5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid
CID 19356255
5-[4-(3-aminoprop-1-ynyl)phenyl]-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 59232507
tert-butyl 5-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]pent-4-ynoate
CID 161127210
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 66844170
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbohydrazide;ethane
CID 143858232
1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbohydrazide
CID 59703686
2-[[1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbonyl]amino]acetic acid
CID 24748688
1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroethanone
CID 71654208
N-(aminomethyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 69235606

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-cyanobut-1-ynyl)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[4-(4-cyanobut-1-ynyl)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylic acid (CID 162705701) is 5-[4-(4-cyanobut-1-ynyl)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-(4-cyanobut-1-ynyl)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[4-(4-cyanobut-1-ynyl)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylic acid is Cc1c(C(=O)O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCCC#N)cc1.
What is the InChIKey of 5-[4-(4-cyanobut-1-ynyl)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylic acid?
The InChIKey is ARFRSAXSHYCOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3O2/c1-14-20(22(28)29)26-27(19-11-10-17(23)13-18(19)24)21(14)16-8-6-15(7-9-16)5-3-2-4-12-25/h6-11,13H,2,4H2,1H3,(H,28,29).
What are the key properties of 5-[4-(4-cyanobut-1-ynyl)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylic acid?
5-[4-(4-cyanobut-1-ynyl)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylic acid has a molecular weight of 424.29 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-cyanobut-1-ynyl)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 162705701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).