[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium

C22H25FN3O2+ — CID 9268041

IUPAC[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium
SMILESCc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1C[NH2+]C[C@@H]1CCCO1
InChIInChI=1S/C22H24FN3O2/c1-16-21(15-24-14-20-8-5-13-27-20)22(28-19-11-9-17(23)10-12-19)26(25-16)18-6-3-2-4-7-18/h2-4,6-7,9-12,20,24H,5,8,13-15H2,1H3/p+1/t20-/m0/s1
InChIKeyMNESJBJPZLYOQI-FQEVSTJZSA-O
MW382.46 g/mol
LogP3.35
Rot. Bonds7

About [5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium

[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium (PubChem CID 9268041) has the molecular formula C22H25FN3O2+ and a molecular weight of 382.46 g/mol. Its IUPAC name is [5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium.

Molecular Properties

Compound Name[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium
PubChem CID9268041
Molecular FormulaC22H25FN3O2+
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium
SMILESCc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1C[NH2+]C[C@@H]1CCCO1
InChIInChI=1S/C22H24FN3O2/c1-16-21(15-24-14-20-8-5-13-27-20)22(28-19-11-9-17(23)10-12-19)26(25-16)18-6-3-2-4-7-18/h2-4,6-7,9-12,20,24H,5,8,13-15H2,1H3/p+1/t20-/m0/s1
InChIKeyMNESJBJPZLYOQI-FQEVSTJZSA-O
XLogP3.35
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]butan-2-ol
CID 129421360
(2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93227529
1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 46030293
N-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93135883
N-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 71958815
3-[1-(4-fluorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 93328746
N-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 93136363
N-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93136366
1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea
CID 93136168
N-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93135905
1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 93136392
1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 93136390

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium?
The IUPAC name of [5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium (CID 9268041) is [5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium.
What is the SMILES notation for [5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium?
The canonical SMILES for [5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium is Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1C[NH2+]C[C@@H]1CCCO1.
What is the InChIKey of [5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium?
The InChIKey is MNESJBJPZLYOQI-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H24FN3O2/c1-16-21(15-24-14-20-8-5-13-27-20)22(28-19-11-9-17(23)10-12-19)26(25-16)18-6-3-2-4-7-18/h2-4,6-7,9-12,20,24H,5,8,13-15H2,1H3/p+1/t20-/m0/s1.
What are the key properties of [5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium?
[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium has a molecular weight of 382.46 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium is sourced from PubChem (CID 9268041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).