7-[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)amino]heptanoic acid

C16H27N3O3 — CID 119350682

IUPAC7-[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)amino]heptanoic acid
SMILESCCCn1nc(C)c(C(=O)NCCCCCCC(=O)O)c1C
InChIInChI=1S/C16H27N3O3/c1-4-11-19-13(3)15(12(2)18-19)16(22)17-10-8-6-5-7-9-14(20)21/h4-11H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyYATJXZINXJNSNQ-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.67
Rot. Bonds10

About 7-[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)amino]heptanoic acid

7-[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)amino]heptanoic acid (PubChem CID 119350682) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is 7-[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)amino]heptanoic acid
PubChem CID119350682
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name7-[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)amino]heptanoic acid
SMILESCCCn1nc(C)c(C(=O)NCCCCCCC(=O)O)c1C
InChIInChI=1S/C16H27N3O3/c1-4-11-19-13(3)15(12(2)18-19)16(22)17-10-8-6-5-7-9-14(20)21/h4-11H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyYATJXZINXJNSNQ-UHFFFAOYSA-N
XLogP2.67
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.67
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

1-ethyl-3,5-dimethyl-N-propylpyrazole-4-carboxamide
CID 19472103
6-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]hexanoic acid
CID 43170045
N-(2-amino-2-ethylbutyl)-3,5-dimethyl-1-propylpyrazole-4-carboxamide
CID 119643471
5-[(1,3-dimethylpyrazole-4-carbonyl)amino]pentanoic acid
CID 103790923
1-(1-hexyl-3,5-dimethylpyrazol-4-yl)ethanone
CID 62726492
2-[4-[[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698967
6-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]hexanoic acid
CID 119220044
5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]pentanoic acid
CID 62032150
N-(4-cyanobutyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 63297031
N-[(2S)-1-aminopropan-2-yl]-3,5-dimethyl-1-propylpyrazole-4-carboxamide
CID 120506812
1-ethyl-3,5-dimethyl-N-[3-(5-methylpyrazol-1-yl)propyl]pyrazole-4-carboxamide
CID 19472186
N-(8-azabicyclo[3.2.1]octan-3-yl)-3,5-dimethyl-1-propylpyrazole-4-carboxamide;hydrochloride
CID 119459130

Frequently Asked Questions

What is the IUPAC name of 7-[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)amino]heptanoic acid?
The IUPAC name of 7-[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)amino]heptanoic acid (CID 119350682) is 7-[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)amino]heptanoic acid.
What is the SMILES notation for 7-[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)amino]heptanoic acid?
The canonical SMILES for 7-[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)amino]heptanoic acid is CCCn1nc(C)c(C(=O)NCCCCCCC(=O)O)c1C.
What is the InChIKey of 7-[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)amino]heptanoic acid?
The InChIKey is YATJXZINXJNSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-4-11-19-13(3)15(12(2)18-19)16(22)17-10-8-6-5-7-9-14(20)21/h4-11H2,1-3H3,(H,17,22)(H,20,21).
What are the key properties of 7-[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)amino]heptanoic acid?
7-[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)amino]heptanoic acid has a molecular weight of 309.41 g/mol, XLogP of 2.67, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)amino]heptanoic acid is sourced from PubChem (CID 119350682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).