N-[(2-methylphenyl)methyl]-N'-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]oxamide

C18H22N4O3 — CID 96539643

IUPACN-[(2-methylphenyl)methyl]-N'-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]oxamide
SMILESCc1ccccc1CNC(=O)C(=O)Nc1cnn(C[C@H]2CCCO2)c1
InChIInChI=1S/C18H22N4O3/c1-13-5-2-3-6-14(13)9-19-17(23)18(24)21-15-10-20-22(11-15)12-16-7-4-8-25-16/h2-3,5-6,10-11,16H,4,7-9,12H2,1H3,(H,19,23)(H,21,24)/t16-/m1/s1
InChIKeyLJXVMIUJJKXJCT-MRXNPFEDSA-N
MW342.40 g/mol
LogP1.63
Rot. Bonds5

About N-[(2-methylphenyl)methyl]-N'-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]oxamide

N-[(2-methylphenyl)methyl]-N'-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]oxamide (PubChem CID 96539643) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-N'-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]oxamide.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-N'-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]oxamide
PubChem CID96539643
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC NameN-[(2-methylphenyl)methyl]-N'-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]oxamide
SMILESCc1ccccc1CNC(=O)C(=O)Nc1cnn(C[C@H]2CCCO2)c1
InChIInChI=1S/C18H22N4O3/c1-13-5-2-3-6-14(13)9-19-17(23)18(24)21-15-10-20-22(11-15)12-16-7-4-8-25-16/h2-3,5-6,10-11,16H,4,7-9,12H2,1H3,(H,19,23)(H,21,24)/t16-/m1/s1
InChIKeyLJXVMIUJJKXJCT-MRXNPFEDSA-N
XLogP1.63
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,4-dimethylphenyl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 87038939
2-(2-chlorophenyl)-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]acetamide
CID 121016977
2-bromo-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]propanamide
CID 107903884
(2S)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]oxolane-2-carboxamide
CID 35277538
N-[3-(dimethylamino)-2,2-dimethylpropyl]-N'-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]oxamide
CID 96539659
N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]thiophene-2-carboxamide
CID 60782178
N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]naphthalene-2-carboxamide
CID 165126942
2-bromo-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]benzamide
CID 129354375
N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]-2-thiophen-2-ylacetamide
CID 94811903
2-(cyclopropylmethylamino)-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]acetamide
CID 60867277
2-(N-ethylanilino)-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]acetamide
CID 47070427
(2S)-N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-2-phenylbutanamide
CID 129354476

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-N'-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]oxamide?
The IUPAC name of N-[(2-methylphenyl)methyl]-N'-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]oxamide (CID 96539643) is N-[(2-methylphenyl)methyl]-N'-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]oxamide.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-N'-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]oxamide?
The canonical SMILES for N-[(2-methylphenyl)methyl]-N'-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]oxamide is Cc1ccccc1CNC(=O)C(=O)Nc1cnn(C[C@H]2CCCO2)c1.
What is the InChIKey of N-[(2-methylphenyl)methyl]-N'-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]oxamide?
The InChIKey is LJXVMIUJJKXJCT-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-13-5-2-3-6-14(13)9-19-17(23)18(24)21-15-10-20-22(11-15)12-16-7-4-8-25-16/h2-3,5-6,10-11,16H,4,7-9,12H2,1H3,(H,19,23)(H,21,24)/t16-/m1/s1.
What are the key properties of N-[(2-methylphenyl)methyl]-N'-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]oxamide?
N-[(2-methylphenyl)methyl]-N'-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]oxamide has a molecular weight of 342.40 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-N'-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]oxamide is sourced from PubChem (CID 96539643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).