3-(2,2-dimethylhexanoyl)pyrazole-1-carboximidamide

C12H20N4O — CID 67747749

IUPAC3-(2,2-dimethylhexanoyl)pyrazole-1-carboximidamide
SMILES[H]/N=C(\N)n1ccc(C(=O)C(C)(C)CCCC)n1
InChIInChI=1S/C12H20N4O/c1-4-5-7-12(2,3)10(17)9-6-8-16(15-9)11(13)14/h6,8H,4-5,7H2,1-3H3,(H3,13,14)
InChIKeyLYCUUCLKSRAGFI-UHFFFAOYSA-N
MW236.32 g/mol
LogP2.02
Rot. Bonds5

About 3-(2,2-dimethylhexanoyl)pyrazole-1-carboximidamide

3-(2,2-dimethylhexanoyl)pyrazole-1-carboximidamide (PubChem CID 67747749) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 3-(2,2-dimethylhexanoyl)pyrazole-1-carboximidamide.

Molecular Properties

Compound Name3-(2,2-dimethylhexanoyl)pyrazole-1-carboximidamide
PubChem CID67747749
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name3-(2,2-dimethylhexanoyl)pyrazole-1-carboximidamide
SMILES[H]/N=C(\N)n1ccc(C(=O)C(C)(C)CCCC)n1
InChIInChI=1S/C12H20N4O/c1-4-5-7-12(2,3)10(17)9-6-8-16(15-9)11(13)14/h6,8H,4-5,7H2,1-3H3,(H3,13,14)
InChIKeyLYCUUCLKSRAGFI-UHFFFAOYSA-N
XLogP2.02
TPSA84.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1-carbamimidoylpyrazole-3-carboxylate
CID 67025774
1-(1,3-dimethylpyrazol-4-yl)-2,2-dimethylhexan-1-one
CID 134301353
2,2-dimethyloctanimidamide
CID 58158153
3-(4-aminophenyl)pyrazole-1-carboximidamide;dihydrochloride
CID 19382678
2,2-dimethylhexadecanamide
CID 23297438
2,2-dimethyldecanamide
CID 22596903
2,2-dimethyl-5-pyrazol-1-ylpentanimidamide
CID 65258391
5-(N-butylanilino)-2,2-dimethylpentanimidamide
CID 65258340
2-phenylhexan-2-ylurea
CID 121306915
2-tert-butyl-2-methylhexanamide
CID 175947607
5-(3,4-dichlorophenoxy)-2,2-dimethylpentanimidamide
CID 65258017
(3-imidazol-1-yl-2,2-dimethylheptan-3-yl) carbamate
CID 175520912

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylhexanoyl)pyrazole-1-carboximidamide?
The IUPAC name of 3-(2,2-dimethylhexanoyl)pyrazole-1-carboximidamide (CID 67747749) is 3-(2,2-dimethylhexanoyl)pyrazole-1-carboximidamide.
What is the SMILES notation for 3-(2,2-dimethylhexanoyl)pyrazole-1-carboximidamide?
The canonical SMILES for 3-(2,2-dimethylhexanoyl)pyrazole-1-carboximidamide is [H]/N=C(\N)n1ccc(C(=O)C(C)(C)CCCC)n1.
What is the InChIKey of 3-(2,2-dimethylhexanoyl)pyrazole-1-carboximidamide?
The InChIKey is LYCUUCLKSRAGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-4-5-7-12(2,3)10(17)9-6-8-16(15-9)11(13)14/h6,8H,4-5,7H2,1-3H3,(H3,13,14).
What are the key properties of 3-(2,2-dimethylhexanoyl)pyrazole-1-carboximidamide?
3-(2,2-dimethylhexanoyl)pyrazole-1-carboximidamide has a molecular weight of 236.32 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylhexanoyl)pyrazole-1-carboximidamide is sourced from PubChem (CID 67747749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).