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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Related Compounds

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CID 74236207
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methyl 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(cyclobutylmethoxy)benzoate
CID 70784227
methyl 3-(cyclobutylmethoxy)-5-(thiomorpholine-4-carbonyl)benzoate
CID 70757141
methyl 3-(cyclobutylmethoxy)-5-[[(3R,4R)-4-hydroxypiperidin-3-yl]carbamoyl]benzoate
CID 70780826
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-difluoro-4-hydrazinylbenzamide
CID 106040107
6-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyridine-3-carboxamide
CID 103861052
3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzamide
CID 102978759
dimethyl 5-[[(3S)-pyrrolidin-3-yl]methoxy]benzene-1,3-dicarboxylate
CID 165437442
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,6-dimethoxybenzamide
CID 19571806
methyl 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-methylbenzoate
CID 79578378
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-fluoro-4-methoxybenzamide
CID 103860981

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).