methyl 6-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]hexanoate

C13H21N3O3 — CID 43623233

IUPACmethyl 6-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C13H21N3O3/c1-9-12(10(2)16-15-9)13(18)14-8-6-4-5-7-11(17)19-3/h4-8H2,1-3H3,(H,14,18)(H,15,16)
InChIKeyIWEABCGKOGXNGA-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.49
Rot. Bonds7

About methyl 6-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]hexanoate

methyl 6-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]hexanoate (PubChem CID 43623233) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is methyl 6-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]hexanoate
PubChem CID43623233
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Namemethyl 6-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C13H21N3O3/c1-9-12(10(2)16-15-9)13(18)14-8-6-4-5-7-11(17)19-3/h4-8H2,1-3H3,(H,14,18)(H,15,16)
InChIKeyIWEABCGKOGXNGA-UHFFFAOYSA-N
XLogP1.49
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-((1r,4r)-4-aminocyclohexyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 55062584
N-((1r,4r)-4-(3-aminopropanamido)cyclohexyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 132228172
3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
CID 43582806
methyl 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
CID 60959622
3,5-dimethyl-N-(3,3,3-trifluoropropyl)-1H-pyrazole-4-carboxamide
CID 63227825
3,5-dimethyl-N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-carboxamide
CID 79039794
N-(2,2-difluoroethyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 80033108
3,5-dimethyl-N-(5,5,5-trifluoropentyl)-1H-pyrazole-4-carboxamide
CID 115492113
N-(2-fluorocyclopentyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 126857787
N-(2-fluoroethyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 130478235
N-(2,2-dimethylpropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 166219810
N-(3-amino-3-oxopropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 176995819

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]hexanoate?
The IUPAC name of methyl 6-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]hexanoate (CID 43623233) is methyl 6-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]hexanoate?
The canonical SMILES for methyl 6-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]hexanoate is COC(=O)CCCCCNC(=O)c1c(C)n[nH]c1C.
What is the InChIKey of methyl 6-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]hexanoate?
The InChIKey is IWEABCGKOGXNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-9-12(10(2)16-15-9)13(18)14-8-6-4-5-7-11(17)19-3/h4-8H2,1-3H3,(H,14,18)(H,15,16).
What are the key properties of methyl 6-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]hexanoate?
methyl 6-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]hexanoate has a molecular weight of 267.33 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]hexanoate is sourced from PubChem (CID 43623233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).