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

C16H16F2N2O5 — CID 11279659

IUPAC2-[3-[4-(difluoromethoxy)-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(-c2ccc(OC(F)F)c(O[C@H]3CCCO3)c2)n1
InChIInChI=1S/C16H16F2N2O5/c17-16(18)25-12-4-3-10(8-13(12)24-15-2-1-7-23-15)11-5-6-20(19-11)9-14(21)22/h3-6,8,15-16H,1-2,7,9H2,(H,21,22)/t15-/m0/s1
InChIKeyNGQUUMLWCVPPDP-HNNXBMFYSA-N
MW354.31 g/mol
LogP2.75
Rot. Bonds7

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

2-[3-[4-(difluoromethoxy)-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]acetic acid (PubChem CID 11279659) has the molecular formula C16H16F2N2O5 and a molecular weight of 354.31 g/mol. Its IUPAC name is 2-[3-[4-(difluoromethoxy)-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(difluoromethoxy)-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]acetic acid
PubChem CID11279659
Molecular FormulaC16H16F2N2O5
Molecular Weight354.31 g/mol
Exact Mass354.10
IUPAC Name2-[3-[4-(difluoromethoxy)-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(-c2ccc(OC(F)F)c(O[C@H]3CCCO3)c2)n1
InChIInChI=1S/C16H16F2N2O5/c17-16(18)25-12-4-3-10(8-13(12)24-15-2-1-7-23-15)11-5-6-20(19-11)9-14(21)22/h3-6,8,15-16H,1-2,7,9H2,(H,21,22)/t15-/m0/s1
InChIKeyNGQUUMLWCVPPDP-HNNXBMFYSA-N
XLogP2.75
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 ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[4-(difluoromethoxy)-3-[(3R)-oxolan-3-yl]oxyphenyl]pyrazol-1-yl]acetic acid
CID 58883402
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]ethanone
CID 11362524
2-[3-[4-(difluoromethoxy)-3-[(3R)-oxolan-3-yl]oxyphenyl]pyrazol-1-yl]-N-(2,3-difluorophenyl)acetamide
CID 59305054
4-[[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]methyl]pyridine
CID 11175564
2-[5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazol-1-yl]acetic acid
CID 21106837
4-[[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]methyl]aniline
CID 11257068
2-[3-[4-(difluoromethoxy)-3-[(4-methoxyphenyl)methoxy]phenyl]pyrazol-1-yl]-1-morpholin-4-ylethanone
CID 167212258
3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 68950967
2-[4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]phenoxy]acetic acid
CID 25115822
3-[4-(difluoromethoxy)-3-[(4-methoxyphenyl)methoxy]phenyl]-1-(oxiran-2-ylmethyl)pyrazole
CID 167212337
[5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-3-(trifluoromethyl)pyrazol-1-yl] 3-methylbutanoate
CID 91238727
N,N-diethyl-2-[3-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-1H-pyrazol-5-yl]acetamide
CID 91546462

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(difluoromethoxy)-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[4-(difluoromethoxy)-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]acetic acid (CID 11279659) is 2-[3-[4-(difluoromethoxy)-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-(difluoromethoxy)-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[4-(difluoromethoxy)-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc(-c2ccc(OC(F)F)c(O[C@H]3CCCO3)c2)n1.
What is the InChIKey of 2-[3-[4-(difluoromethoxy)-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]acetic acid?
The InChIKey is NGQUUMLWCVPPDP-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16F2N2O5/c17-16(18)25-12-4-3-10(8-13(12)24-15-2-1-7-23-15)11-5-6-20(19-11)9-14(21)22/h3-6,8,15-16H,1-2,7,9H2,(H,21,22)/t15-/m0/s1.
What are the key properties of 2-[3-[4-(difluoromethoxy)-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]acetic acid?
2-[3-[4-(difluoromethoxy)-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]acetic acid has a molecular weight of 354.31 g/mol, XLogP of 2.75, 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-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 11279659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).