1-(4-cyanophenyl)-3-(2,2-dimethylpropyl)-5-propylpyrazole-4-carboxylic acid

C19H23N3O2 — CID 3612633

IUPAC1-(4-cyanophenyl)-3-(2,2-dimethylpropyl)-5-propylpyrazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)c(CC(C)(C)C)nn1-c1ccc(C#N)cc1
InChIInChI=1S/C19H23N3O2/c1-5-6-16-17(18(23)24)15(11-19(2,3)4)21-22(16)14-9-7-13(12-20)8-10-14/h7-10H,5-6,11H2,1-4H3,(H,23,24)
InChIKeyBOEXFICCULTUJO-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.98
Rot. Bonds5

About 1-(4-cyanophenyl)-3-(2,2-dimethylpropyl)-5-propylpyrazole-4-carboxylic acid

1-(4-cyanophenyl)-3-(2,2-dimethylpropyl)-5-propylpyrazole-4-carboxylic acid (PubChem CID 3612633) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-(2,2-dimethylpropyl)-5-propylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-(2,2-dimethylpropyl)-5-propylpyrazole-4-carboxylic acid
PubChem CID3612633
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name1-(4-cyanophenyl)-3-(2,2-dimethylpropyl)-5-propylpyrazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)c(CC(C)(C)C)nn1-c1ccc(C#N)cc1
InChIInChI=1S/C19H23N3O2/c1-5-6-16-17(18(23)24)15(11-19(2,3)4)21-22(16)14-9-7-13(12-20)8-10-14/h7-10H,5-6,11H2,1-4H3,(H,23,24)
InChIKeyBOEXFICCULTUJO-UHFFFAOYSA-N
XLogP3.98
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)-3-(4-cyanophenyl)-5-ethylpyrazole-4-carboxylic acid
CID 3328860
1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 3834845
1-(4-cyanophenyl)-3-(2-phenylethyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 3775734
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
3-cyclopropyl-1-(4-fluorophenyl)-5-propylpyrazole-4-carboxylic acid
CID 42819806
3-(3,4-dichlorophenyl)-1-(4-methylphenyl)-5-propylpyrazole-4-carboxylic acid
CID 3798978
1-(4-chlorophenyl)-3-(4-fluorophenyl)-5-propylpyrazole-4-carboxylic acid
CID 3796958
3-(4-fluorophenyl)-1-phenyl-5-propylpyrazole-4-carboxylic acid
CID 3796959
5-chloro-1-(4-methylphenyl)-3-propylpyrazole-4-carboxylic acid
CID 43328310
1-(4-methoxyphenyl)-3-(4-phenylphenyl)-5-propylpyrazole-4-carboxylic acid
CID 3844950
3-(4-bromophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid
CID 3795495

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-(2,2-dimethylpropyl)-5-propylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-cyanophenyl)-3-(2,2-dimethylpropyl)-5-propylpyrazole-4-carboxylic acid (CID 3612633) is 1-(4-cyanophenyl)-3-(2,2-dimethylpropyl)-5-propylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-cyanophenyl)-3-(2,2-dimethylpropyl)-5-propylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-cyanophenyl)-3-(2,2-dimethylpropyl)-5-propylpyrazole-4-carboxylic acid is CCCc1c(C(=O)O)c(CC(C)(C)C)nn1-c1ccc(C#N)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-(2,2-dimethylpropyl)-5-propylpyrazole-4-carboxylic acid?
The InChIKey is BOEXFICCULTUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-5-6-16-17(18(23)24)15(11-19(2,3)4)21-22(16)14-9-7-13(12-20)8-10-14/h7-10H,5-6,11H2,1-4H3,(H,23,24).
What are the key properties of 1-(4-cyanophenyl)-3-(2,2-dimethylpropyl)-5-propylpyrazole-4-carboxylic acid?
1-(4-cyanophenyl)-3-(2,2-dimethylpropyl)-5-propylpyrazole-4-carboxylic acid has a molecular weight of 325.41 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-(2,2-dimethylpropyl)-5-propylpyrazole-4-carboxylic acid is sourced from PubChem (CID 3612633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).