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

C24H25N3O4 — CID 122177979

IUPAC3-[2-(2-methoxyphenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCOC[C@H](C)Oc1cc(C#Cc2ccccc2OC)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C24H25N3O4/c1-17(16-29-3)31-21-14-18(9-10-19-7-5-6-8-22(19)30-4)13-20(15-21)24(28)25-23-11-12-27(2)26-23/h5-8,11-15,17H,16H2,1-4H3,(H,25,26,28)/t17-/m0/s1
InChIKeyBODWNPGALYAYSL-KRWDZBQOSA-N
MW419.48 g/mol
LogP3.49
Rot. Bonds7

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

3-[2-(2-methoxyphenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 122177979) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 3-[2-(2-methoxyphenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[2-(2-methoxyphenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
PubChem CID122177979
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name3-[2-(2-methoxyphenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCOC[C@H](C)Oc1cc(C#Cc2ccccc2OC)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C24H25N3O4/c1-17(16-29-3)31-21-14-18(9-10-19-7-5-6-8-22(19)30-4)13-20(15-21)24(28)25-23-11-12-27(2)26-23/h5-8,11-15,17H,16H2,1-4H3,(H,25,26,28)/t17-/m0/s1
InChIKeyBODWNPGALYAYSL-KRWDZBQOSA-N
XLogP3.49
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyphenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The IUPAC name of 3-[2-(2-methoxyphenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (CID 122177979) is 3-[2-(2-methoxyphenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-[2-(2-methoxyphenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-[2-(2-methoxyphenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is COC[C@H](C)Oc1cc(C#Cc2ccccc2OC)cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of 3-[2-(2-methoxyphenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The InChIKey is BODWNPGALYAYSL-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-17(16-29-3)31-21-14-18(9-10-19-7-5-6-8-22(19)30-4)13-20(15-21)24(28)25-23-11-12-27(2)26-23/h5-8,11-15,17H,16H2,1-4H3,(H,25,26,28)/t17-/m0/s1.
What are the key properties of 3-[2-(2-methoxyphenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
3-[2-(2-methoxyphenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 419.48 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyphenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 122177979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).