[1-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-phenylmethoxyphenoxy]cyclobutyl] formate

C23H23N3O5 — CID 89048732

IUPAC[1-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-phenylmethoxyphenoxy]cyclobutyl] formate
SMILESCn1ccc(NC(=O)c2cc(OCc3ccccc3)cc(OC3(OC=O)CCC3)c2)n1
InChIInChI=1S/C23H23N3O5/c1-26-11-8-21(25-26)24-22(28)18-12-19(29-15-17-6-3-2-4-7-17)14-20(13-18)31-23(30-16-27)9-5-10-23/h2-4,6-8,11-14,16H,5,9-10,15H2,1H3,(H,24,25,28)
InChIKeyVHWYXIXAIQVBBY-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.68
Rot. Bonds9

About [1-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-phenylmethoxyphenoxy]cyclobutyl] formate

[1-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-phenylmethoxyphenoxy]cyclobutyl] formate (PubChem CID 89048732) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is [1-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-phenylmethoxyphenoxy]cyclobutyl] formate.

Molecular Properties

Compound Name[1-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-phenylmethoxyphenoxy]cyclobutyl] formate
PubChem CID89048732
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name[1-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-phenylmethoxyphenoxy]cyclobutyl] formate
SMILESCn1ccc(NC(=O)c2cc(OCc3ccccc3)cc(OC3(OC=O)CCC3)c2)n1
InChIInChI=1S/C23H23N3O5/c1-26-11-8-21(25-26)24-22(28)18-12-19(29-15-17-6-3-2-4-7-17)14-20(13-18)31-23(30-16-27)9-5-10-23/h2-4,6-8,11-14,16H,5,9-10,15H2,1H3,(H,24,25,28)
InChIKeyVHWYXIXAIQVBBY-UHFFFAOYSA-N
XLogP3.68
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-phenylmethoxyphenoxy]cyclobutyl] formate?
The IUPAC name of [1-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-phenylmethoxyphenoxy]cyclobutyl] formate (CID 89048732) is [1-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-phenylmethoxyphenoxy]cyclobutyl] formate.
What is the SMILES notation for [1-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-phenylmethoxyphenoxy]cyclobutyl] formate?
The canonical SMILES for [1-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-phenylmethoxyphenoxy]cyclobutyl] formate is Cn1ccc(NC(=O)c2cc(OCc3ccccc3)cc(OC3(OC=O)CCC3)c2)n1.
What is the InChIKey of [1-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-phenylmethoxyphenoxy]cyclobutyl] formate?
The InChIKey is VHWYXIXAIQVBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-26-11-8-21(25-26)24-22(28)18-12-19(29-15-17-6-3-2-4-7-17)14-20(13-18)31-23(30-16-27)9-5-10-23/h2-4,6-8,11-14,16H,5,9-10,15H2,1H3,(H,24,25,28).
What are the key properties of [1-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-phenylmethoxyphenoxy]cyclobutyl] formate?
[1-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-phenylmethoxyphenoxy]cyclobutyl] formate has a molecular weight of 421.45 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-phenylmethoxyphenoxy]cyclobutyl] formate is sourced from PubChem (CID 89048732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).