3-(1-butylpyrazol-4-yl)-5-(difluoromethoxy)benzoic acid

C15H16F2N2O3 — CID 171382868

IUPAC3-(1-butylpyrazol-4-yl)-5-(difluoromethoxy)benzoic acid
SMILESCCCCn1cc(-c2cc(OC(F)F)cc(C(=O)O)c2)cn1
InChIInChI=1S/C15H16F2N2O3/c1-2-3-4-19-9-12(8-18-19)10-5-11(14(20)21)7-13(6-10)22-15(16)17/h5-9,15H,2-4H2,1H3,(H,20,21)
InChIKeyGMSHZMROHJNLBE-UHFFFAOYSA-N
MW310.30 g/mol
LogP3.65
Rot. Bonds7

About 3-(1-butylpyrazol-4-yl)-5-(difluoromethoxy)benzoic acid

3-(1-butylpyrazol-4-yl)-5-(difluoromethoxy)benzoic acid (PubChem CID 171382868) has the molecular formula C15H16F2N2O3 and a molecular weight of 310.30 g/mol. Its IUPAC name is 3-(1-butylpyrazol-4-yl)-5-(difluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-(1-butylpyrazol-4-yl)-5-(difluoromethoxy)benzoic acid
PubChem CID171382868
Molecular FormulaC15H16F2N2O3
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name3-(1-butylpyrazol-4-yl)-5-(difluoromethoxy)benzoic acid
SMILESCCCCn1cc(-c2cc(OC(F)F)cc(C(=O)O)c2)cn1
InChIInChI=1S/C15H16F2N2O3/c1-2-3-4-19-9-12(8-18-19)10-5-11(14(20)21)7-13(6-10)22-15(16)17/h5-9,15H,2-4H2,1H3,(H,20,21)
InChIKeyGMSHZMROHJNLBE-UHFFFAOYSA-N
XLogP3.65
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-butylpyrazol-4-yl)-5-(difluoromethoxy)benzoic acid?
The IUPAC name of 3-(1-butylpyrazol-4-yl)-5-(difluoromethoxy)benzoic acid (CID 171382868) is 3-(1-butylpyrazol-4-yl)-5-(difluoromethoxy)benzoic acid.
What is the SMILES notation for 3-(1-butylpyrazol-4-yl)-5-(difluoromethoxy)benzoic acid?
The canonical SMILES for 3-(1-butylpyrazol-4-yl)-5-(difluoromethoxy)benzoic acid is CCCCn1cc(-c2cc(OC(F)F)cc(C(=O)O)c2)cn1.
What is the InChIKey of 3-(1-butylpyrazol-4-yl)-5-(difluoromethoxy)benzoic acid?
The InChIKey is GMSHZMROHJNLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O3/c1-2-3-4-19-9-12(8-18-19)10-5-11(14(20)21)7-13(6-10)22-15(16)17/h5-9,15H,2-4H2,1H3,(H,20,21).
What are the key properties of 3-(1-butylpyrazol-4-yl)-5-(difluoromethoxy)benzoic acid?
3-(1-butylpyrazol-4-yl)-5-(difluoromethoxy)benzoic acid has a molecular weight of 310.30 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butylpyrazol-4-yl)-5-(difluoromethoxy)benzoic acid is sourced from PubChem (CID 171382868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).