4-(3,5-dimethyl-1-propylpyrazol-4-yl)-2-fluorobenzoic acid

C15H17FN2O2 — CID 63805510

IUPAC4-(3,5-dimethyl-1-propylpyrazol-4-yl)-2-fluorobenzoic acid
SMILESCCCn1nc(C)c(-c2ccc(C(=O)O)c(F)c2)c1C
InChIInChI=1S/C15H17FN2O2/c1-4-7-18-10(3)14(9(2)17-18)11-5-6-12(15(19)20)13(16)8-11/h5-6,8H,4,7H2,1-3H3,(H,19,20)
InChIKeyGTNZDZHPNMPXOT-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.41
Rot. Bonds4

About 4-(3,5-dimethyl-1-propylpyrazol-4-yl)-2-fluorobenzoic acid

4-(3,5-dimethyl-1-propylpyrazol-4-yl)-2-fluorobenzoic acid (PubChem CID 63805510) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1-propylpyrazol-4-yl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-(3,5-dimethyl-1-propylpyrazol-4-yl)-2-fluorobenzoic acid
PubChem CID63805510
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Name4-(3,5-dimethyl-1-propylpyrazol-4-yl)-2-fluorobenzoic acid
SMILESCCCn1nc(C)c(-c2ccc(C(=O)O)c(F)c2)c1C
InChIInChI=1S/C15H17FN2O2/c1-4-7-18-10(3)14(9(2)17-18)11-5-6-12(15(19)20)13(16)8-11/h5-6,8H,4,7H2,1-3H3,(H,19,20)
InChIKeyGTNZDZHPNMPXOT-UHFFFAOYSA-N
XLogP3.41
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-1-propylpyrazol-4-yl)-2-fluorobenzoic acid?
The IUPAC name of 4-(3,5-dimethyl-1-propylpyrazol-4-yl)-2-fluorobenzoic acid (CID 63805510) is 4-(3,5-dimethyl-1-propylpyrazol-4-yl)-2-fluorobenzoic acid.
What is the SMILES notation for 4-(3,5-dimethyl-1-propylpyrazol-4-yl)-2-fluorobenzoic acid?
The canonical SMILES for 4-(3,5-dimethyl-1-propylpyrazol-4-yl)-2-fluorobenzoic acid is CCCn1nc(C)c(-c2ccc(C(=O)O)c(F)c2)c1C.
What is the InChIKey of 4-(3,5-dimethyl-1-propylpyrazol-4-yl)-2-fluorobenzoic acid?
The InChIKey is GTNZDZHPNMPXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-4-7-18-10(3)14(9(2)17-18)11-5-6-12(15(19)20)13(16)8-11/h5-6,8H,4,7H2,1-3H3,(H,19,20).
What are the key properties of 4-(3,5-dimethyl-1-propylpyrazol-4-yl)-2-fluorobenzoic acid?
4-(3,5-dimethyl-1-propylpyrazol-4-yl)-2-fluorobenzoic acid has a molecular weight of 276.31 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-1-propylpyrazol-4-yl)-2-fluorobenzoic acid is sourced from PubChem (CID 63805510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).