3-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]benzoic acid

C22H20F2N2O4 — CID 25115136

IUPAC3-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccn(Cc3ccc(OC(F)F)c(OCC4CC4)c3)n2)c1
InChIInChI=1S/C22H20F2N2O4/c23-22(24)30-19-7-6-15(10-20(19)29-13-14-4-5-14)12-26-9-8-18(25-26)16-2-1-3-17(11-16)21(27)28/h1-3,6-11,14,22H,4-5,12-13H2,(H,27,28)
InChIKeyMAIAKJXLPQOWFY-UHFFFAOYSA-N
MW414.41 g/mol
LogP4.69
Rot. Bonds9

About 3-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]benzoic acid

3-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]benzoic acid (PubChem CID 25115136) has the molecular formula C22H20F2N2O4 and a molecular weight of 414.41 g/mol. Its IUPAC name is 3-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]benzoic acid
PubChem CID25115136
Molecular FormulaC22H20F2N2O4
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name3-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccn(Cc3ccc(OC(F)F)c(OCC4CC4)c3)n2)c1
InChIInChI=1S/C22H20F2N2O4/c23-22(24)30-19-7-6-15(10-20(19)29-13-14-4-5-14)12-26-9-8-18(25-26)16-2-1-3-17(11-16)21(27)28/h1-3,6-11,14,22H,4-5,12-13H2,(H,27,28)
InChIKeyMAIAKJXLPQOWFY-UHFFFAOYSA-N
XLogP4.69
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]benzoic acid?
The IUPAC name of 3-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]benzoic acid (CID 25115136) is 3-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 3-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]benzoic acid is O=C(O)c1cccc(-c2ccn(Cc3ccc(OC(F)F)c(OCC4CC4)c3)n2)c1.
What is the InChIKey of 3-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]benzoic acid?
The InChIKey is MAIAKJXLPQOWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O4/c23-22(24)30-19-7-6-15(10-20(19)29-13-14-4-5-14)12-26-9-8-18(25-26)16-2-1-3-17(11-16)21(27)28/h1-3,6-11,14,22H,4-5,12-13H2,(H,27,28).
What are the key properties of 3-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]benzoic acid?
3-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]benzoic acid has a molecular weight of 414.41 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 25115136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).