3-[2-(4-fluoro-2-nitrophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

C23H21FN4O5 — CID 142720082

IUPAC3-[2-(4-fluoro-2-nitrophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCOC[C@H](C)Oc1cc(C#Cc2ccc(F)cc2[N+](=O)[O-])cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C23H21FN4O5/c1-15(14-32-3)33-20-11-16(4-5-17-6-7-19(24)13-21(17)28(30)31)10-18(12-20)23(29)25-22-8-9-27(2)26-22/h6-13,15H,14H2,1-3H3,(H,25,26,29)/t15-/m0/s1
InChIKeyIKQCPMIDOWSFLO-HNNXBMFYSA-N
MW452.44 g/mol
LogP3.53
Rot. Bonds7

About 3-[2-(4-fluoro-2-nitrophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

3-[2-(4-fluoro-2-nitrophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 142720082) has the molecular formula C23H21FN4O5 and a molecular weight of 452.44 g/mol. Its IUPAC name is 3-[2-(4-fluoro-2-nitrophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[2-(4-fluoro-2-nitrophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
PubChem CID142720082
Molecular FormulaC23H21FN4O5
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Name3-[2-(4-fluoro-2-nitrophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCOC[C@H](C)Oc1cc(C#Cc2ccc(F)cc2[N+](=O)[O-])cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C23H21FN4O5/c1-15(14-32-3)33-20-11-16(4-5-17-6-7-19(24)13-21(17)28(30)31)10-18(12-20)23(29)25-22-8-9-27(2)26-22/h6-13,15H,14H2,1-3H3,(H,25,26,29)/t15-/m0/s1
InChIKeyIKQCPMIDOWSFLO-HNNXBMFYSA-N
XLogP3.53
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluoro-2-nitrophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The IUPAC name of 3-[2-(4-fluoro-2-nitrophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (CID 142720082) is 3-[2-(4-fluoro-2-nitrophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-[2-(4-fluoro-2-nitrophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-[2-(4-fluoro-2-nitrophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is COC[C@H](C)Oc1cc(C#Cc2ccc(F)cc2[N+](=O)[O-])cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of 3-[2-(4-fluoro-2-nitrophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The InChIKey is IKQCPMIDOWSFLO-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H21FN4O5/c1-15(14-32-3)33-20-11-16(4-5-17-6-7-19(24)13-21(17)28(30)31)10-18(12-20)23(29)25-22-8-9-27(2)26-22/h6-13,15H,14H2,1-3H3,(H,25,26,29)/t15-/m0/s1.
What are the key properties of 3-[2-(4-fluoro-2-nitrophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
3-[2-(4-fluoro-2-nitrophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 452.44 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluoro-2-nitrophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 142720082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).