N-[2-(3-bromophenyl)-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethoxy)propanamide

C18H22BrN3O3 — CID 55760705

IUPACN-[2-(3-bromophenyl)-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethoxy)propanamide
SMILESCc1cc(NC(=O)CCOCC2CCCO2)n(-c2cccc(Br)c2)n1
InChIInChI=1S/C18H22BrN3O3/c1-13-10-17(22(21-13)15-5-2-4-14(19)11-15)20-18(23)7-9-24-12-16-6-3-8-25-16/h2,4-5,10-11,16H,3,6-9,12H2,1H3,(H,20,23)
InChIKeyKPVWJCFHGAJMPD-UHFFFAOYSA-N
MW408.30 g/mol
LogP3.47
Rot. Bonds7

About N-[2-(3-bromophenyl)-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethoxy)propanamide

N-[2-(3-bromophenyl)-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethoxy)propanamide (PubChem CID 55760705) has the molecular formula C18H22BrN3O3 and a molecular weight of 408.30 g/mol. Its IUPAC name is N-[2-(3-bromophenyl)-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethoxy)propanamide.

Molecular Properties

Compound NameN-[2-(3-bromophenyl)-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethoxy)propanamide
PubChem CID55760705
Molecular FormulaC18H22BrN3O3
Molecular Weight408.30 g/mol
Exact Mass407.08
IUPAC NameN-[2-(3-bromophenyl)-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethoxy)propanamide
SMILESCc1cc(NC(=O)CCOCC2CCCO2)n(-c2cccc(Br)c2)n1
InChIInChI=1S/C18H22BrN3O3/c1-13-10-17(22(21-13)15-5-2-4-14(19)11-15)20-18(23)7-9-24-12-16-6-3-8-25-16/h2,4-5,10-11,16H,3,6-9,12H2,1H3,(H,20,23)
InChIKeyKPVWJCFHGAJMPD-UHFFFAOYSA-N
XLogP3.47
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 53.47
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-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-(oxolan-2-ylmethoxy)propanamide
CID 55763981
N-[2-(3-bromophenyl)-5-methylpyrazol-3-yl]-2-cyclopentylacetamide
CID 55643474
N-[3-[[2-(3-bromophenyl)-5-methylpyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 43068263
N-(5-bromo-6-methyl-2-pyridinyl)-3-(oxolan-2-ylmethoxy)propanamide
CID 71985293
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-[(2R)-oxolan-2-yl]propanamide
CID 95149464
N-(5-chloro-2-methylphenyl)-3-[[(2S)-oxolan-2-yl]methoxy]propanamide
CID 94025746
3-amino-N-[2-(3-bromophenyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide
CID 119729398
N-(6-methylindolo[1,2-c]quinazolin-12-yl)-3-(oxolan-2-ylmethoxy)propanamide
CID 55754437
N-[2-(3-bromophenyl)-5-methylpyrazol-3-yl]cyclohex-3-ene-1-carboxamide
CID 43068255
N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(oxan-2-yl)propanamide
CID 56786553
N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]-2-[[(2S)-oxolan-2-yl]methoxy]acetamide
CID 95935311
N-[2-(3-bromophenyl)-5-methylpyrazol-3-yl]-2-[4-(tetrazol-1-yl)phenyl]acetamide
CID 52585472

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenyl)-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethoxy)propanamide?
The IUPAC name of N-[2-(3-bromophenyl)-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethoxy)propanamide (CID 55760705) is N-[2-(3-bromophenyl)-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethoxy)propanamide.
What is the SMILES notation for N-[2-(3-bromophenyl)-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethoxy)propanamide?
The canonical SMILES for N-[2-(3-bromophenyl)-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethoxy)propanamide is Cc1cc(NC(=O)CCOCC2CCCO2)n(-c2cccc(Br)c2)n1.
What is the InChIKey of N-[2-(3-bromophenyl)-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethoxy)propanamide?
The InChIKey is KPVWJCFHGAJMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3/c1-13-10-17(22(21-13)15-5-2-4-14(19)11-15)20-18(23)7-9-24-12-16-6-3-8-25-16/h2,4-5,10-11,16H,3,6-9,12H2,1H3,(H,20,23).
What are the key properties of N-[2-(3-bromophenyl)-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethoxy)propanamide?
N-[2-(3-bromophenyl)-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethoxy)propanamide has a molecular weight of 408.30 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenyl)-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethoxy)propanamide is sourced from PubChem (CID 55760705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).