methyl 3-(cyclobutylmethoxy)-5-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]benzoate

C20H25N3O4 — CID 70758967

IUPACmethyl 3-(cyclobutylmethoxy)-5-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]benzoate
SMILESCOC(=O)c1cc(OCC2CCC2)cc(C(=O)NCc2cnn(C)c2C)c1
InChIInChI=1S/C20H25N3O4/c1-13-17(11-22-23(13)2)10-21-19(24)15-7-16(20(25)26-3)9-18(8-15)27-12-14-5-4-6-14/h7-9,11,14H,4-6,10,12H2,1-3H3,(H,21,24)
InChIKeySRBXXVBHSJZBDX-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.62
Rot. Bonds7

About methyl 3-(cyclobutylmethoxy)-5-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]benzoate

methyl 3-(cyclobutylmethoxy)-5-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]benzoate (PubChem CID 70758967) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is methyl 3-(cyclobutylmethoxy)-5-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-(cyclobutylmethoxy)-5-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]benzoate
PubChem CID70758967
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Namemethyl 3-(cyclobutylmethoxy)-5-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]benzoate
SMILESCOC(=O)c1cc(OCC2CCC2)cc(C(=O)NCc2cnn(C)c2C)c1
InChIInChI=1S/C20H25N3O4/c1-13-17(11-22-23(13)2)10-21-19(24)15-7-16(20(25)26-3)9-18(8-15)27-12-14-5-4-6-14/h7-9,11,14H,4-6,10,12H2,1-3H3,(H,21,24)
InChIKeySRBXXVBHSJZBDX-UHFFFAOYSA-N
XLogP2.62
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclobutylmethoxy)-5-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]benzoate?
The IUPAC name of methyl 3-(cyclobutylmethoxy)-5-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]benzoate (CID 70758967) is methyl 3-(cyclobutylmethoxy)-5-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-(cyclobutylmethoxy)-5-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-(cyclobutylmethoxy)-5-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]benzoate is COC(=O)c1cc(OCC2CCC2)cc(C(=O)NCc2cnn(C)c2C)c1.
What is the InChIKey of methyl 3-(cyclobutylmethoxy)-5-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]benzoate?
The InChIKey is SRBXXVBHSJZBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-13-17(11-22-23(13)2)10-21-19(24)15-7-16(20(25)26-3)9-18(8-15)27-12-14-5-4-6-14/h7-9,11,14H,4-6,10,12H2,1-3H3,(H,21,24).
What are the key properties of methyl 3-(cyclobutylmethoxy)-5-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]benzoate?
methyl 3-(cyclobutylmethoxy)-5-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]benzoate has a molecular weight of 371.44 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclobutylmethoxy)-5-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]benzoate is sourced from PubChem (CID 70758967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).