7-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]heptanoic acid

C15H24ClN3O3 — CID 75429346

IUPAC7-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]heptanoic acid
SMILESCC(C)c1nn(C)c(Cl)c1C(=O)NCCCCCCC(=O)O
InChIInChI=1S/C15H24ClN3O3/c1-10(2)13-12(14(16)19(3)18-13)15(22)17-9-7-5-4-6-8-11(20)21/h10H,4-9H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyXNJMMWHCIFAJNP-UHFFFAOYSA-N
MW329.83 g/mol
LogP2.96
Rot. Bonds9

About 7-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]heptanoic acid

7-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]heptanoic acid (PubChem CID 75429346) has the molecular formula C15H24ClN3O3 and a molecular weight of 329.83 g/mol. Its IUPAC name is 7-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]heptanoic acid
PubChem CID75429346
Molecular FormulaC15H24ClN3O3
Molecular Weight329.83 g/mol
Exact Mass329.15
IUPAC Name7-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]heptanoic acid
SMILESCC(C)c1nn(C)c(Cl)c1C(=O)NCCCCCCC(=O)O
InChIInChI=1S/C15H24ClN3O3/c1-10(2)13-12(14(16)19(3)18-13)15(22)17-9-7-5-4-6-8-11(20)21/h10H,4-9H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyXNJMMWHCIFAJNP-UHFFFAOYSA-N
XLogP2.96
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of 7-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]heptanoic acid?
The IUPAC name of 7-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]heptanoic acid (CID 75429346) is 7-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]heptanoic acid.
What is the SMILES notation for 7-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]heptanoic acid?
The canonical SMILES for 7-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]heptanoic acid is CC(C)c1nn(C)c(Cl)c1C(=O)NCCCCCCC(=O)O.
What is the InChIKey of 7-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]heptanoic acid?
The InChIKey is XNJMMWHCIFAJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O3/c1-10(2)13-12(14(16)19(3)18-13)15(22)17-9-7-5-4-6-8-11(20)21/h10H,4-9H2,1-3H3,(H,17,22)(H,20,21).
What are the key properties of 7-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]heptanoic acid?
7-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]heptanoic acid has a molecular weight of 329.83 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]heptanoic acid is sourced from PubChem (CID 75429346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).