N-(2,2-diethoxyethyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide

C12H21N3O3 — CID 79547804

IUPACN-(2,2-diethoxyethyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
SMILESCCOC(CNC(=O)c1c(C)n[nH]c1C)OCC
InChIInChI=1S/C12H21N3O3/c1-5-17-10(18-6-2)7-13-12(16)11-8(3)14-15-9(11)4/h10H,5-7H2,1-4H3,(H,13,16)(H,14,15)
InChIKeyFZVFEQQBQTWHTJ-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.16
Rot. Bonds7

About N-(2,2-diethoxyethyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide

N-(2,2-diethoxyethyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide (PubChem CID 79547804) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is N-(2,2-diethoxyethyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-diethoxyethyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
PubChem CID79547804
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC NameN-(2,2-diethoxyethyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
SMILESCCOC(CNC(=O)c1c(C)n[nH]c1C)OCC
InChIInChI=1S/C12H21N3O3/c1-5-17-10(18-6-2)7-13-12(16)11-8(3)14-15-9(11)4/h10H,5-7H2,1-4H3,(H,13,16)(H,14,15)
InChIKeyFZVFEQQBQTWHTJ-UHFFFAOYSA-N
XLogP1.16
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethoxypropyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 115664893
3,5-dimethyl-N-(2-methylbutyl)-1H-pyrazole-4-carboxamide
CID 62691865
3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-2-methylpropanoic acid
CID 62675345
3,5-dimethyl-N-propyl-1H-pyrazole-4-carboxamide
CID 43582292
4-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-3-methoxybutanoic acid
CID 103153138
3,5-dimethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-1H-pyrazole-4-carboxamide
CID 112690090
N-(2-amino-2-ethylbutyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 113283180
methyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
CID 2753080
N-[2-(2-hydroxypropylamino)ethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 104593791
3,5-dimethyl-N-(2-piperidin-1-ylpropyl)-1H-pyrazole-4-carboxamide
CID 54903954
N-(2-hydroxy-3-phenylpropyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 111107196
N-[2-[butan-2-yl(methyl)amino]ethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 113232975

Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethoxyethyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(2,2-diethoxyethyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide (CID 79547804) is N-(2,2-diethoxyethyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(2,2-diethoxyethyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(2,2-diethoxyethyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide is CCOC(CNC(=O)c1c(C)n[nH]c1C)OCC.
What is the InChIKey of N-(2,2-diethoxyethyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide?
The InChIKey is FZVFEQQBQTWHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-5-17-10(18-6-2)7-13-12(16)11-8(3)14-15-9(11)4/h10H,5-7H2,1-4H3,(H,13,16)(H,14,15).
What are the key properties of N-(2,2-diethoxyethyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide?
N-(2,2-diethoxyethyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide has a molecular weight of 255.32 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethoxyethyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 79547804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).