1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid

C19H16ClFN2O4 — CID 3868140

IUPAC1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)c(-c2ccc(O)c(O)c2)nn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H16ClFN2O4/c1-9(2)18-16(19(26)27)17(10-3-6-14(24)15(25)7-10)22-23(18)11-4-5-13(21)12(20)8-11/h3-9,24-25H,1-2H3,(H,26,27)
InChIKeyAWSFKDKGRIELKR-UHFFFAOYSA-N
MW390.80 g/mol
LogP4.56
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid

1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid (PubChem CID 3868140) has the molecular formula C19H16ClFN2O4 and a molecular weight of 390.80 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
PubChem CID3868140
Molecular FormulaC19H16ClFN2O4
Molecular Weight390.80 g/mol
Exact Mass390.08
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)c(-c2ccc(O)c(O)c2)nn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H16ClFN2O4/c1-9(2)18-16(19(26)27)17(10-3-6-14(24)15(25)7-10)22-23(18)11-4-5-13(21)12(20)8-11/h3-9,24-25H,1-2H3,(H,26,27)
InChIKeyAWSFKDKGRIELKR-UHFFFAOYSA-N
XLogP4.56
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.80
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 3699576
1-(3-chloro-4-fluorophenyl)-5-propan-2-yl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid
CID 3728413
1-(3-chlorophenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid
CID 3768731
1-(3-chloro-4-fluorophenyl)-N,N-dimethyl-5-propan-2-ylpyrazole-3-carboxamide
CID 126625269
1-(3-chloro-4-fluorophenyl)-3-ethyl-5-propylpyrazole-4-carboxylic acid
CID 3273995
1-(4-tert-butylphenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid
CID 3379091
1-(2,5-dichlorophenyl)-3-ethyl-5-propan-2-ylpyrazole-4-carboxylic acid
CID 3687135
5-amino-1-(3-chloro-4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 82590028
[1-(3-chloro-4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methanol
CID 82195368
1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid
CID 91871386
1-(4-chlorophenyl)-3-(4-fluorophenyl)-5-propylpyrazole-4-carboxylic acid
CID 3796958
1-(3-chloro-4-fluorophenyl)-3-[(Z)-hex-3-enyl]-5-methylpyrazole-4-carboxylic acid
CID 134086161

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid (CID 3868140) is 1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid is CC(C)c1c(C(=O)O)c(-c2ccc(O)c(O)c2)nn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid?
The InChIKey is AWSFKDKGRIELKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O4/c1-9(2)18-16(19(26)27)17(10-3-6-14(24)15(25)7-10)22-23(18)11-4-5-13(21)12(20)8-11/h3-9,24-25H,1-2H3,(H,26,27).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid?
1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid has a molecular weight of 390.80 g/mol, XLogP of 4.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 3868140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).