[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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Related Compounds

N5-(4-methylphenyl)-1-benzyl-3-(tert-butyl)-1H-pyrazole-5-carboxamide
CID 2744532
Dipeptidyl nitrile inhibitor, 26
CID 44224136
TLX agonist 1
CID 2738508
N'5-(2,2-dimethylpropanoyl)-1-benzyl-3-(tert-butyl)-1H-pyrazole-5-carbohydrazide
CID 2744565
CP-220629
CID 9949129
6-Benzyl-1-cyclopentyl-3-ethyl-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 10496166
1-Cyclopentyl-3-ethyl-6-phenyl-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 10828701
2-[4-(1-tert-Butyl-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 24810973
2-[4-(1,5-Dimethyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 24812461
3-N-methyl-5-N-(oxan-4-yl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CID 142418113
3-tert-butyl-N-[(2S)-1-(2-iminoethylamino)-3-(3-methylphenyl)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide
CID 49867395
5-tert-butyl-2-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrazole-3-carboxamide
CID 648690

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).