[3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-morpholin-4-ylmethanone

C20H27N3O2 — CID 2747308

IUPAC[3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-morpholin-4-ylmethanone
SMILESCc1cccc(Cn2nc(C(C)(C)C)cc2C(=O)N2CCOCC2)c1
InChIInChI=1S/C20H27N3O2/c1-15-6-5-7-16(12-15)14-23-17(13-18(21-23)20(2,3)4)19(24)22-8-10-25-11-9-22/h5-7,12-13H,8-11,14H2,1-4H3
InChIKeyGRZLZHPVXMELPD-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.01
Rot. Bonds3

About [3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-morpholin-4-ylmethanone

[3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-morpholin-4-ylmethanone (PubChem CID 2747308) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is [3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-morpholin-4-ylmethanone
PubChem CID2747308
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name[3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-morpholin-4-ylmethanone
SMILESCc1cccc(Cn2nc(C(C)(C)C)cc2C(=O)N2CCOCC2)c1
InChIInChI=1S/C20H27N3O2/c1-15-6-5-7-16(12-15)14-23-17(13-18(21-23)20(2,3)4)19(24)22-8-10-25-11-9-22/h5-7,12-13H,8-11,14H2,1-4H3
InChIKeyGRZLZHPVXMELPD-UHFFFAOYSA-N
XLogP3.01
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-morpholin-4-ylmethanone (CID 2747308) is [3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-morpholin-4-ylmethanone is Cc1cccc(Cn2nc(C(C)(C)C)cc2C(=O)N2CCOCC2)c1.
What is the InChIKey of [3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-morpholin-4-ylmethanone?
The InChIKey is GRZLZHPVXMELPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-15-6-5-7-16(12-15)14-23-17(13-18(21-23)20(2,3)4)19(24)22-8-10-25-11-9-22/h5-7,12-13H,8-11,14H2,1-4H3.
What are the key properties of [3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-morpholin-4-ylmethanone?
[3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-morpholin-4-ylmethanone has a molecular weight of 341.45 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 2747308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).