3-tert-butyl-1-(3-fluorophenyl)-5-methoxypyrazole-4-carboxylic acid

C15H17FN2O3 — CID 117123975

IUPAC3-tert-butyl-1-(3-fluorophenyl)-5-methoxypyrazole-4-carboxylic acid
SMILESCOc1c(C(=O)O)c(C(C)(C)C)nn1-c1cccc(F)c1
InChIInChI=1S/C15H17FN2O3/c1-15(2,3)12-11(14(19)20)13(21-4)18(17-12)10-7-5-6-9(16)8-10/h5-8H,1-4H3,(H,19,20)
InChIKeyOMHQKFNDULZHAM-UHFFFAOYSA-N
MW292.31 g/mol
LogP3.02
Rot. Bonds3

About 3-tert-butyl-1-(3-fluorophenyl)-5-methoxypyrazole-4-carboxylic acid

3-tert-butyl-1-(3-fluorophenyl)-5-methoxypyrazole-4-carboxylic acid (PubChem CID 117123975) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is 3-tert-butyl-1-(3-fluorophenyl)-5-methoxypyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-1-(3-fluorophenyl)-5-methoxypyrazole-4-carboxylic acid
PubChem CID117123975
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Name3-tert-butyl-1-(3-fluorophenyl)-5-methoxypyrazole-4-carboxylic acid
SMILESCOc1c(C(=O)O)c(C(C)(C)C)nn1-c1cccc(F)c1
InChIInChI=1S/C15H17FN2O3/c1-15(2,3)12-11(14(19)20)13(21-4)18(17-12)10-7-5-6-9(16)8-10/h5-8H,1-4H3,(H,19,20)
InChIKeyOMHQKFNDULZHAM-UHFFFAOYSA-N
XLogP3.02
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorophenyl)-5-methoxy-3-methylpyrazole-4-carboxylic acid
CID 117123962
2-[1-(3-fluorophenyl)-5-methoxypyrazol-4-yl]acetic acid
CID 115069042
1-(4-fluorophenyl)-5-methoxy-3-methylpyrazole-4-carboxylic acid
CID 117124258
[1-(3-fluorophenyl)-5-methoxy-3-methylpyrazol-4-yl]methanamine
CID 117123859
3-[4-(aminomethyl)-3-tert-butyl-5-methoxypyrazol-1-yl]phenol
CID 117123889
5-chloro-1-(3-fluorophenyl)pyrazole-3-carboxylic acid
CID 115043942
[2-(3-fluorophenyl)-5-methylpyrazol-3-yl] 4-tert-butylbenzoate
CID 1061852
methyl 3-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 57337677
N-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2,2-dimethylpropanamide
CID 42732985
methyl 5-amino-3-(ethylamino)-1-(3-fluorophenyl)pyrazole-4-carboxylate
CID 102808930
1-(3-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
CID 94940465
5-amino-3-tert-butyl-1-(3-methylphenyl)pyrazole-4-carboxamide
CID 155528637

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(3-fluorophenyl)-5-methoxypyrazole-4-carboxylic acid?
The IUPAC name of 3-tert-butyl-1-(3-fluorophenyl)-5-methoxypyrazole-4-carboxylic acid (CID 117123975) is 3-tert-butyl-1-(3-fluorophenyl)-5-methoxypyrazole-4-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-1-(3-fluorophenyl)-5-methoxypyrazole-4-carboxylic acid?
The canonical SMILES for 3-tert-butyl-1-(3-fluorophenyl)-5-methoxypyrazole-4-carboxylic acid is COc1c(C(=O)O)c(C(C)(C)C)nn1-c1cccc(F)c1.
What is the InChIKey of 3-tert-butyl-1-(3-fluorophenyl)-5-methoxypyrazole-4-carboxylic acid?
The InChIKey is OMHQKFNDULZHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-15(2,3)12-11(14(19)20)13(21-4)18(17-12)10-7-5-6-9(16)8-10/h5-8H,1-4H3,(H,19,20).
What are the key properties of 3-tert-butyl-1-(3-fluorophenyl)-5-methoxypyrazole-4-carboxylic acid?
3-tert-butyl-1-(3-fluorophenyl)-5-methoxypyrazole-4-carboxylic acid has a molecular weight of 292.31 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(3-fluorophenyl)-5-methoxypyrazole-4-carboxylic acid is sourced from PubChem (CID 117123975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).