2-[3-[4-(difluoromethoxy)-3-[(3R)-oxolan-3-yl]oxyphenyl]pyrazol-1-yl]acetic acid

C16H16F2N2O5 — CID 58883402

IUPAC2-[3-[4-(difluoromethoxy)-3-[(3R)-oxolan-3-yl]oxyphenyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(-c2ccc(OC(F)F)c(O[C@@H]3CCOC3)c2)n1
InChIInChI=1S/C16H16F2N2O5/c17-16(18)25-13-2-1-10(7-14(13)24-11-4-6-23-9-11)12-3-5-20(19-12)8-15(21)22/h1-3,5,7,11,16H,4,6,8-9H2,(H,21,22)/t11-/m1/s1
InChIKeyWBGSIJZZRUHKHW-LLVKDONJSA-N
MW354.31 g/mol
LogP2.40
Rot. Bonds7

About 2-[3-[4-(difluoromethoxy)-3-[(3R)-oxolan-3-yl]oxyphenyl]pyrazol-1-yl]acetic acid

2-[3-[4-(difluoromethoxy)-3-[(3R)-oxolan-3-yl]oxyphenyl]pyrazol-1-yl]acetic acid (PubChem CID 58883402) has the molecular formula C16H16F2N2O5 and a molecular weight of 354.31 g/mol. Its IUPAC name is 2-[3-[4-(difluoromethoxy)-3-[(3R)-oxolan-3-yl]oxyphenyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(difluoromethoxy)-3-[(3R)-oxolan-3-yl]oxyphenyl]pyrazol-1-yl]acetic acid
PubChem CID58883402
Molecular FormulaC16H16F2N2O5
Molecular Weight354.31 g/mol
Exact Mass354.10
IUPAC Name2-[3-[4-(difluoromethoxy)-3-[(3R)-oxolan-3-yl]oxyphenyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(-c2ccc(OC(F)F)c(O[C@@H]3CCOC3)c2)n1
InChIInChI=1S/C16H16F2N2O5/c17-16(18)25-13-2-1-10(7-14(13)24-11-4-6-23-9-11)12-3-5-20(19-12)8-15(21)22/h1-3,5,7,11,16H,4,6,8-9H2,(H,21,22)/t11-/m1/s1
InChIKeyWBGSIJZZRUHKHW-LLVKDONJSA-N
XLogP2.40
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(difluoromethoxy)-3-[(3R)-oxolan-3-yl]oxyphenyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[4-(difluoromethoxy)-3-[(3R)-oxolan-3-yl]oxyphenyl]pyrazol-1-yl]acetic acid (CID 58883402) is 2-[3-[4-(difluoromethoxy)-3-[(3R)-oxolan-3-yl]oxyphenyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-(difluoromethoxy)-3-[(3R)-oxolan-3-yl]oxyphenyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[4-(difluoromethoxy)-3-[(3R)-oxolan-3-yl]oxyphenyl]pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc(-c2ccc(OC(F)F)c(O[C@@H]3CCOC3)c2)n1.
What is the InChIKey of 2-[3-[4-(difluoromethoxy)-3-[(3R)-oxolan-3-yl]oxyphenyl]pyrazol-1-yl]acetic acid?
The InChIKey is WBGSIJZZRUHKHW-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16F2N2O5/c17-16(18)25-13-2-1-10(7-14(13)24-11-4-6-23-9-11)12-3-5-20(19-12)8-15(21)22/h1-3,5,7,11,16H,4,6,8-9H2,(H,21,22)/t11-/m1/s1.
What are the key properties of 2-[3-[4-(difluoromethoxy)-3-[(3R)-oxolan-3-yl]oxyphenyl]pyrazol-1-yl]acetic acid?
2-[3-[4-(difluoromethoxy)-3-[(3R)-oxolan-3-yl]oxyphenyl]pyrazol-1-yl]acetic acid has a molecular weight of 354.31 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(difluoromethoxy)-3-[(3R)-oxolan-3-yl]oxyphenyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 58883402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).