1-[2-(6-acetamidohexanoylamino)phenyl]pyrazole-3-carboxylic acid

C18H22N4O4 — CID 119206691

IUPAC1-[2-(6-acetamidohexanoylamino)phenyl]pyrazole-3-carboxylic acid
SMILESCC(=O)NCCCCCC(=O)Nc1ccccc1-n1ccc(C(=O)O)n1
InChIInChI=1S/C18H22N4O4/c1-13(23)19-11-6-2-3-9-17(24)20-14-7-4-5-8-16(14)22-12-10-15(21-22)18(25)26/h4-5,7-8,10,12H,2-3,6,9,11H2,1H3,(H,19,23)(H,20,24)(H,25,26)
InChIKeyKFTWXDFNMYNTMR-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.21
Rot. Bonds9

About 1-[2-(6-acetamidohexanoylamino)phenyl]pyrazole-3-carboxylic acid

1-[2-(6-acetamidohexanoylamino)phenyl]pyrazole-3-carboxylic acid (PubChem CID 119206691) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-[2-(6-acetamidohexanoylamino)phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(6-acetamidohexanoylamino)phenyl]pyrazole-3-carboxylic acid
PubChem CID119206691
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name1-[2-(6-acetamidohexanoylamino)phenyl]pyrazole-3-carboxylic acid
SMILESCC(=O)NCCCCCC(=O)Nc1ccccc1-n1ccc(C(=O)O)n1
InChIInChI=1S/C18H22N4O4/c1-13(23)19-11-6-2-3-9-17(24)20-14-7-4-5-8-16(14)22-12-10-15(21-22)18(25)26/h4-5,7-8,10,12H,2-3,6,9,11H2,1H3,(H,19,23)(H,20,24)(H,25,26)
InChIKeyKFTWXDFNMYNTMR-UHFFFAOYSA-N
XLogP2.21
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(hexanoylamino)phenyl]pyrazole-3-carboxylic acid
CID 119206620
1-[2-[3-(2,2-dimethylpropanoylamino)propanoylamino]phenyl]pyrazole-3-carboxylic acid
CID 119206710
1-[2-[(2-butoxyacetyl)amino]phenyl]pyrazole-3-carboxylic acid
CID 119206655
1-[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]phenyl]pyrazole-3-carboxylic acid
CID 119206679
ethyl 1-[2-[4-(methylamino)butanoylamino]phenyl]pyrazole-3-carboxylate;hydrochloride
CID 119779887
1-[2-(2-butylsulfanylpropanoylamino)phenyl]pyrazole-3-carboxylic acid
CID 119206646
1-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]pyrazole-3-carboxylic acid
CID 119206644
1-[2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]phenyl]pyrazole-3-carboxylic acid
CID 119206732
6-[[1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]hexanoic acid
CID 119219679
N-(2-imidazol-1-ylphenyl)decanamide
CID 12911522
1-[2-(cyclohexanecarbonylamino)phenyl]pyrazole-3-carboxylic acid
CID 119206628
4-hydroxy-N-(2-pyrazol-1-ylphenyl)butanamide
CID 79200496

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-acetamidohexanoylamino)phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-(6-acetamidohexanoylamino)phenyl]pyrazole-3-carboxylic acid (CID 119206691) is 1-[2-(6-acetamidohexanoylamino)phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(6-acetamidohexanoylamino)phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-(6-acetamidohexanoylamino)phenyl]pyrazole-3-carboxylic acid is CC(=O)NCCCCCC(=O)Nc1ccccc1-n1ccc(C(=O)O)n1.
What is the InChIKey of 1-[2-(6-acetamidohexanoylamino)phenyl]pyrazole-3-carboxylic acid?
The InChIKey is KFTWXDFNMYNTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-13(23)19-11-6-2-3-9-17(24)20-14-7-4-5-8-16(14)22-12-10-15(21-22)18(25)26/h4-5,7-8,10,12H,2-3,6,9,11H2,1H3,(H,19,23)(H,20,24)(H,25,26).
What are the key properties of 1-[2-(6-acetamidohexanoylamino)phenyl]pyrazole-3-carboxylic acid?
1-[2-(6-acetamidohexanoylamino)phenyl]pyrazole-3-carboxylic acid has a molecular weight of 358.40 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-acetamidohexanoylamino)phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 119206691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).