ethane;N-methyl-4-(methylamino)-1-(oxan-4-yl)pyrazole-3-carboxamide;2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carbaldehyde

C25H38N6O4 — CID 177055778

IUPACethane;N-methyl-4-(methylamino)-1-(oxan-4-yl)pyrazole-3-carboxamide;2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carbaldehyde
SMILESCC.CC.CNC(=O)c1nn(C2CCOCC2)cc1NC.Cc1cc(-c2nc(C=O)co2)ccn1
InChIInChI=1S/C11H18N4O2.C10H8N2O2.2C2H6/c1-12-9-7-15(8-3-5-17-6-4-8)14-10(9)11(16)13-2;1-7-4-8(2-3-11-7)10-12-9(5-13)6-14-10;2*1-2/h7-8,12H,3-6H2,1-2H3,(H,13,16);2-6H,1H3;2*1-2H3
InChIKeyPRWIOJCHCKYDQB-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.55
Rot. Bonds5

About ethane;N-methyl-4-(methylamino)-1-(oxan-4-yl)pyrazole-3-carboxamide;2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carbaldehyde

ethane;N-methyl-4-(methylamino)-1-(oxan-4-yl)pyrazole-3-carboxamide;2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carbaldehyde (PubChem CID 177055778) has the molecular formula C25H38N6O4 and a molecular weight of 486.62 g/mol. Its IUPAC name is ethane;N-methyl-4-(methylamino)-1-(oxan-4-yl)pyrazole-3-carboxamide;2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carbaldehyde.

Molecular Properties

Compound Nameethane;N-methyl-4-(methylamino)-1-(oxan-4-yl)pyrazole-3-carboxamide;2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carbaldehyde
PubChem CID177055778
Molecular FormulaC25H38N6O4
Molecular Weight486.62 g/mol
Exact Mass486.30
IUPAC Nameethane;N-methyl-4-(methylamino)-1-(oxan-4-yl)pyrazole-3-carboxamide;2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carbaldehyde
SMILESCC.CC.CNC(=O)c1nn(C2CCOCC2)cc1NC.Cc1cc(-c2nc(C=O)co2)ccn1
InChIInChI=1S/C11H18N4O2.C10H8N2O2.2C2H6/c1-12-9-7-15(8-3-5-17-6-4-8)14-10(9)11(16)13-2;1-7-4-8(2-3-11-7)10-12-9(5-13)6-14-10;2*1-2/h7-8,12H,3-6H2,1-2H3,(H,13,16);2-6H,1H3;2*1-2H3
InChIKeyPRWIOJCHCKYDQB-UHFFFAOYSA-N
XLogP4.55
TPSA124.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-4-(methylamino)-1-(oxan-4-yl)pyrazole-3-carboxamide;2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carbaldehyde?
The IUPAC name of ethane;N-methyl-4-(methylamino)-1-(oxan-4-yl)pyrazole-3-carboxamide;2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carbaldehyde (CID 177055778) is ethane;N-methyl-4-(methylamino)-1-(oxan-4-yl)pyrazole-3-carboxamide;2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carbaldehyde.
What is the SMILES notation for ethane;N-methyl-4-(methylamino)-1-(oxan-4-yl)pyrazole-3-carboxamide;2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carbaldehyde?
The canonical SMILES for ethane;N-methyl-4-(methylamino)-1-(oxan-4-yl)pyrazole-3-carboxamide;2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carbaldehyde is CC.CC.CNC(=O)c1nn(C2CCOCC2)cc1NC.Cc1cc(-c2nc(C=O)co2)ccn1.
What is the InChIKey of ethane;N-methyl-4-(methylamino)-1-(oxan-4-yl)pyrazole-3-carboxamide;2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carbaldehyde?
The InChIKey is PRWIOJCHCKYDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2.C10H8N2O2.2C2H6/c1-12-9-7-15(8-3-5-17-6-4-8)14-10(9)11(16)13-2;1-7-4-8(2-3-11-7)10-12-9(5-13)6-14-10;2*1-2/h7-8,12H,3-6H2,1-2H3,(H,13,16);2-6H,1H3;2*1-2H3.
What are the key properties of ethane;N-methyl-4-(methylamino)-1-(oxan-4-yl)pyrazole-3-carboxamide;2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carbaldehyde?
ethane;N-methyl-4-(methylamino)-1-(oxan-4-yl)pyrazole-3-carboxamide;2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carbaldehyde has a molecular weight of 486.62 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-4-(methylamino)-1-(oxan-4-yl)pyrazole-3-carboxamide;2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carbaldehyde is sourced from PubChem (CID 177055778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).