N'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]oxamide

C18H21N5O2 — CID 129381763

IUPACN'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]oxamide
SMILESCc1ccc(-n2nc(NC(=O)C(=O)N(C)[C@H](C)CC#N)cc2C)cc1
InChIInChI=1S/C18H21N5O2/c1-12-5-7-15(8-6-12)23-14(3)11-16(21-23)20-17(24)18(25)22(4)13(2)9-10-19/h5-8,11,13H,9H2,1-4H3,(H,20,21,24)/t13-/m1/s1
InChIKeyDLMDIXFZKJVYHC-CYBMUJFWSA-N
MW339.40 g/mol
LogP2.19
Rot. Bonds4

About N'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]oxamide

N'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]oxamide (PubChem CID 129381763) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is N'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]oxamide.

Molecular Properties

Compound NameN'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]oxamide
PubChem CID129381763
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC NameN'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]oxamide
SMILESCc1ccc(-n2nc(NC(=O)C(=O)N(C)[C@H](C)CC#N)cc2C)cc1
InChIInChI=1S/C18H21N5O2/c1-12-5-7-15(8-6-12)23-14(3)11-16(21-23)20-17(24)18(25)22(4)13(2)9-10-19/h5-8,11,13H,9H2,1-4H3,(H,20,21,24)/t13-/m1/s1
InChIKeyDLMDIXFZKJVYHC-CYBMUJFWSA-N
XLogP2.19
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]oxamide?
The IUPAC name of N'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]oxamide (CID 129381763) is N'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]oxamide.
What is the SMILES notation for N'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]oxamide?
The canonical SMILES for N'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]oxamide is Cc1ccc(-n2nc(NC(=O)C(=O)N(C)[C@H](C)CC#N)cc2C)cc1.
What is the InChIKey of N'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]oxamide?
The InChIKey is DLMDIXFZKJVYHC-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-12-5-7-15(8-6-12)23-14(3)11-16(21-23)20-17(24)18(25)22(4)13(2)9-10-19/h5-8,11,13H,9H2,1-4H3,(H,20,21,24)/t13-/m1/s1.
What are the key properties of N'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]oxamide?
N'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]oxamide has a molecular weight of 339.40 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]oxamide is sourced from PubChem (CID 129381763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).