1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl 4-[2-acetyl-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]benzoate

C25H24FN5O5 — CID 127040940

IUPAC1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl 4-[2-acetyl-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]benzoate
SMILESCC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccc(C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIInChI=1S/C25H24FN5O5/c1-15(14-29-16(2)27-13-24(29)31(34)35)36-25(33)20-6-4-19(5-7-20)23-12-22(28-30(23)17(3)32)18-8-10-21(26)11-9-18/h4-11,13,15,23H,12,14H2,1-3H3
InChIKeyAMGFBSMVLAHKRN-UHFFFAOYSA-N
MW493.50 g/mol
LogP4.18
Rot. Bonds7

About 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl 4-[2-acetyl-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]benzoate

1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl 4-[2-acetyl-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]benzoate (PubChem CID 127040940) has the molecular formula C25H24FN5O5 and a molecular weight of 493.50 g/mol. Its IUPAC name is 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl 4-[2-acetyl-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]benzoate.

Molecular Properties

Compound Name1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl 4-[2-acetyl-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]benzoate
PubChem CID127040940
Molecular FormulaC25H24FN5O5
Molecular Weight493.50 g/mol
Exact Mass493.18
IUPAC Name1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl 4-[2-acetyl-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]benzoate
SMILESCC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccc(C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIInChI=1S/C25H24FN5O5/c1-15(14-29-16(2)27-13-24(29)31(34)35)36-25(33)20-6-4-19(5-7-20)23-12-22(28-30(23)17(3)32)18-8-10-21(26)11-9-18/h4-11,13,15,23H,12,14H2,1-3H3
InChIKeyAMGFBSMVLAHKRN-UHFFFAOYSA-N
XLogP4.18
TPSA119.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl 4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]benzoate
CID 127039276
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]benzoate
CID 127039275
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 56683579
1-[(3S)-3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 973158
N-[4-[(3R)-2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081063
1-[5-(4-ethoxyphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 5235035
(3R)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 139040547
1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 52764217
trimethyl-[1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yloxy]silane
CID 71324115
1-[5-(4-fluorophenyl)-3-quinolin-6-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 42962525
1-[(3R)-5-(3-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 96543189
1-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-2-(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 71698496

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl 4-[2-acetyl-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]benzoate?
The IUPAC name of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl 4-[2-acetyl-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]benzoate (CID 127040940) is 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl 4-[2-acetyl-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]benzoate.
What is the SMILES notation for 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl 4-[2-acetyl-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]benzoate?
The canonical SMILES for 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl 4-[2-acetyl-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]benzoate is CC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccc(C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)cc1.
What is the InChIKey of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl 4-[2-acetyl-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]benzoate?
The InChIKey is AMGFBSMVLAHKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O5/c1-15(14-29-16(2)27-13-24(29)31(34)35)36-25(33)20-6-4-19(5-7-20)23-12-22(28-30(23)17(3)32)18-8-10-21(26)11-9-18/h4-11,13,15,23H,12,14H2,1-3H3.
What are the key properties of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl 4-[2-acetyl-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]benzoate?
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl 4-[2-acetyl-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]benzoate has a molecular weight of 493.50 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl 4-[2-acetyl-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]benzoate is sourced from PubChem (CID 127040940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).