N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-(oxolan-2-ylmethoxy)propanamide

C22H31N3O3 — CID 55763981

IUPACN-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-(oxolan-2-ylmethoxy)propanamide
SMILESCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)CCOCC2CCCO2)c1
InChIInChI=1S/C22H31N3O3/c1-16-7-5-8-17(13-16)25-20(14-19(24-25)22(2,3)4)23-21(26)10-12-27-15-18-9-6-11-28-18/h5,7-8,13-14,18H,6,9-12,15H2,1-4H3,(H,23,26)
InChIKeyRQJSTKZVHJRGLG-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.00
Rot. Bonds7

About N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-(oxolan-2-ylmethoxy)propanamide

N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-(oxolan-2-ylmethoxy)propanamide (PubChem CID 55763981) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-(oxolan-2-ylmethoxy)propanamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-(oxolan-2-ylmethoxy)propanamide
PubChem CID55763981
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC NameN-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-(oxolan-2-ylmethoxy)propanamide
SMILESCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)CCOCC2CCCO2)c1
InChIInChI=1S/C22H31N3O3/c1-16-7-5-8-17(13-16)25-20(14-19(24-25)22(2,3)4)23-21(26)10-12-27-15-18-9-6-11-28-18/h5,7-8,13-14,18H,6,9-12,15H2,1-4H3,(H,23,26)
InChIKeyRQJSTKZVHJRGLG-UHFFFAOYSA-N
XLogP4.00
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-bromophenyl)-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethoxy)propanamide
CID 55760705
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 55647721
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylbenzamide
CID 42735713
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2,2-dimethylpropanamide
CID 42735432
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 4990794
1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-(2-hydroxyethyl)urea
CID 48741757
N-butyl-N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]pentanamide
CID 42732351
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 42735871
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methylbenzoate
CID 7793614
3-amino-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]propanamide
CID 119293994
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-(3-methylphenyl)acetamide
CID 67091317
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-ethylamino]acetamide
CID 42736016

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-(oxolan-2-ylmethoxy)propanamide?
The IUPAC name of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-(oxolan-2-ylmethoxy)propanamide (CID 55763981) is N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-(oxolan-2-ylmethoxy)propanamide.
What is the SMILES notation for N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-(oxolan-2-ylmethoxy)propanamide?
The canonical SMILES for N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-(oxolan-2-ylmethoxy)propanamide is Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)CCOCC2CCCO2)c1.
What is the InChIKey of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-(oxolan-2-ylmethoxy)propanamide?
The InChIKey is RQJSTKZVHJRGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-16-7-5-8-17(13-16)25-20(14-19(24-25)22(2,3)4)23-21(26)10-12-27-15-18-9-6-11-28-18/h5,7-8,13-14,18H,6,9-12,15H2,1-4H3,(H,23,26).
What are the key properties of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-(oxolan-2-ylmethoxy)propanamide?
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-(oxolan-2-ylmethoxy)propanamide has a molecular weight of 385.51 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-(oxolan-2-ylmethoxy)propanamide is sourced from PubChem (CID 55763981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).