6-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]hexanoic acid

C14H22ClN3O3 — CID 75383686

IUPAC6-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]hexanoic acid
SMILESCC(C)c1nn(C)c(Cl)c1C(=O)NCCCCCC(=O)O
InChIInChI=1S/C14H22ClN3O3/c1-9(2)12-11(13(15)18(3)17-12)14(21)16-8-6-4-5-7-10(19)20/h9H,4-8H2,1-3H3,(H,16,21)(H,19,20)
InChIKeyNFBYCUAANADJGN-UHFFFAOYSA-N
MW315.80 g/mol
LogP2.57
Rot. Bonds8

About 6-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]hexanoic acid

6-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]hexanoic acid (PubChem CID 75383686) has the molecular formula C14H22ClN3O3 and a molecular weight of 315.80 g/mol. Its IUPAC name is 6-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]hexanoic acid
PubChem CID75383686
Molecular FormulaC14H22ClN3O3
Molecular Weight315.80 g/mol
Exact Mass315.13
IUPAC Name6-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]hexanoic acid
SMILESCC(C)c1nn(C)c(Cl)c1C(=O)NCCCCCC(=O)O
InChIInChI=1S/C14H22ClN3O3/c1-9(2)12-11(13(15)18(3)17-12)14(21)16-8-6-4-5-7-10(19)20/h9H,4-8H2,1-3H3,(H,16,21)(H,19,20)
InChIKeyNFBYCUAANADJGN-UHFFFAOYSA-N
XLogP2.57
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 52.57
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 6-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]hexanoic acid?
The IUPAC name of 6-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]hexanoic acid (CID 75383686) is 6-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]hexanoic acid?
The canonical SMILES for 6-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]hexanoic acid is CC(C)c1nn(C)c(Cl)c1C(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]hexanoic acid?
The InChIKey is NFBYCUAANADJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O3/c1-9(2)12-11(13(15)18(3)17-12)14(21)16-8-6-4-5-7-10(19)20/h9H,4-8H2,1-3H3,(H,16,21)(H,19,20).
What are the key properties of 6-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]hexanoic acid?
6-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]hexanoic acid has a molecular weight of 315.80 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 75383686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).