[2-(4-fluorophenyl)-5-methylpyrazol-3-yl] 2-[(1S)-1-acetyloxypentyl]benzoate

C24H25FN2O4 — CID 164946918

IUPAC[2-(4-fluorophenyl)-5-methylpyrazol-3-yl] 2-[(1S)-1-acetyloxypentyl]benzoate
SMILESCCCC[C@H](OC(C)=O)c1ccccc1C(=O)Oc1cc(C)nn1-c1ccc(F)cc1
InChIInChI=1S/C24H25FN2O4/c1-4-5-10-22(30-17(3)28)20-8-6-7-9-21(20)24(29)31-23-15-16(2)26-27(23)19-13-11-18(25)12-14-19/h6-9,11-15,22H,4-5,10H2,1-3H3/t22-/m0/s1
InChIKeyCUIMOBFQBZQYMB-QFIPXVFZSA-N
MW424.47 g/mol
LogP5.33
Rot. Bonds8

About [2-(4-fluorophenyl)-5-methylpyrazol-3-yl] 2-[(1S)-1-acetyloxypentyl]benzoate

[2-(4-fluorophenyl)-5-methylpyrazol-3-yl] 2-[(1S)-1-acetyloxypentyl]benzoate (PubChem CID 164946918) has the molecular formula C24H25FN2O4 and a molecular weight of 424.47 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-5-methylpyrazol-3-yl] 2-[(1S)-1-acetyloxypentyl]benzoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-5-methylpyrazol-3-yl] 2-[(1S)-1-acetyloxypentyl]benzoate
PubChem CID164946918
Molecular FormulaC24H25FN2O4
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name[2-(4-fluorophenyl)-5-methylpyrazol-3-yl] 2-[(1S)-1-acetyloxypentyl]benzoate
SMILESCCCC[C@H](OC(C)=O)c1ccccc1C(=O)Oc1cc(C)nn1-c1ccc(F)cc1
InChIInChI=1S/C24H25FN2O4/c1-4-5-10-22(30-17(3)28)20-8-6-7-9-21(20)24(29)31-23-15-16(2)26-27(23)19-13-11-18(25)12-14-19/h6-9,11-15,22H,4-5,10H2,1-3H3/t22-/m0/s1
InChIKeyCUIMOBFQBZQYMB-QFIPXVFZSA-N
XLogP5.33
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.47
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(benzoyloxy)-1-phenyl-1H-pyrazole-3-carboxylate
CID 1251498
4-methylphenyl 3,5-dimethyl-1-phenyl-1H-pyrazole-4-carboxylate
CID 2740670
2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-5-methoxybenzoic acid
CID 2798301
ethyl 5-[(2-methoxybenzoyl)oxy]-1-phenyl-1H-pyrazole-3-carboxylate
CID 1256813
ethyl 5-[(3-nitrobenzoyl)oxy]-1-phenyl-1H-pyrazole-3-carboxylate
CID 1258375
Ethyl 5-(4-methoxybenzoyloxy)-1-phenyl-1H-pyrazole-3-carboxylate
CID 15991386
methyl (E)-3-methoxy-2-[2-[[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]prop-2-enoate
CID 45258788
[2-[5-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methoxy]-1-methylpyrazol-3-yl]phenyl] 4-fluorobenzoate
CID 45258889
(4-Methoxyphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2740667
(5-Methyl-2-phenylpyrazol-3-yl) 4-(2,3-dinitrooxypropoxy)benzoate
CID 71455194
Ethyl 5-(4-chlorobenzoyloxy)-1-phenyl-1H-pyrazole-3-carboxylate
CID 15991387
[2-(3-Fluorophenyl)-5-propyl-pyrazol-3-yl] 2-fluorobenzoate
CID 7202265

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-5-methylpyrazol-3-yl] 2-[(1S)-1-acetyloxypentyl]benzoate?
The IUPAC name of [2-(4-fluorophenyl)-5-methylpyrazol-3-yl] 2-[(1S)-1-acetyloxypentyl]benzoate (CID 164946918) is [2-(4-fluorophenyl)-5-methylpyrazol-3-yl] 2-[(1S)-1-acetyloxypentyl]benzoate.
What is the SMILES notation for [2-(4-fluorophenyl)-5-methylpyrazol-3-yl] 2-[(1S)-1-acetyloxypentyl]benzoate?
The canonical SMILES for [2-(4-fluorophenyl)-5-methylpyrazol-3-yl] 2-[(1S)-1-acetyloxypentyl]benzoate is CCCC[C@H](OC(C)=O)c1ccccc1C(=O)Oc1cc(C)nn1-c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-5-methylpyrazol-3-yl] 2-[(1S)-1-acetyloxypentyl]benzoate?
The InChIKey is CUIMOBFQBZQYMB-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H25FN2O4/c1-4-5-10-22(30-17(3)28)20-8-6-7-9-21(20)24(29)31-23-15-16(2)26-27(23)19-13-11-18(25)12-14-19/h6-9,11-15,22H,4-5,10H2,1-3H3/t22-/m0/s1.
What are the key properties of [2-(4-fluorophenyl)-5-methylpyrazol-3-yl] 2-[(1S)-1-acetyloxypentyl]benzoate?
[2-(4-fluorophenyl)-5-methylpyrazol-3-yl] 2-[(1S)-1-acetyloxypentyl]benzoate has a molecular weight of 424.47 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-5-methylpyrazol-3-yl] 2-[(1S)-1-acetyloxypentyl]benzoate is sourced from PubChem (CID 164946918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).