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

C24H23N3O5 — CID 122177981

IUPAC3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCOC[C@H](C)Oc1cc(C#Cc2ccc3c(c2)OCO3)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C24H23N3O5/c1-16(14-29-3)32-20-11-18(5-4-17-6-7-21-22(12-17)31-15-30-21)10-19(13-20)24(28)25-23-8-9-27(2)26-23/h6-13,16H,14-15H2,1-3H3,(H,25,26,28)/t16-/m0/s1
InChIKeyVYSDEEMKUWOLEP-INIZCTEOSA-N
MW433.46 g/mol
LogP3.21
Rot. Bonds6

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

3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 122177981) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
PubChem CID122177981
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCOC[C@H](C)Oc1cc(C#Cc2ccc3c(c2)OCO3)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C24H23N3O5/c1-16(14-29-3)32-20-11-18(5-4-17-6-7-21-22(12-17)31-15-30-21)10-19(13-20)24(28)25-23-8-9-27(2)26-23/h6-13,16H,14-15H2,1-3H3,(H,25,26,28)/t16-/m0/s1
InChIKeyVYSDEEMKUWOLEP-INIZCTEOSA-N
XLogP3.21
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1,3-benzodioxol-5-yl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (CID 122177981) is 3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is COC[C@H](C)Oc1cc(C#Cc2ccc3c(c2)OCO3)cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The InChIKey is VYSDEEMKUWOLEP-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-16(14-29-3)32-20-11-18(5-4-17-6-7-21-22(12-17)31-15-30-21)10-19(13-20)24(28)25-23-8-9-27(2)26-23/h6-13,16H,14-15H2,1-3H3,(H,25,26,28)/t16-/m0/s1.
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 433.46 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 122177981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).