4-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]pyrazol-1-yl]butanoic acid

C17H20ClN3O4 — CID 5303244

IUPAC4-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]pyrazol-1-yl]butanoic acid
SMILESCc1cc(Cl)ccc1OC(C)C(=O)Nc1cnn(CCCC(=O)O)c1
InChIInChI=1S/C17H20ClN3O4/c1-11-8-13(18)5-6-15(11)25-12(2)17(24)20-14-9-19-21(10-14)7-3-4-16(22)23/h5-6,8-10,12H,3-4,7H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyUCXBZIKDOXSHGE-UHFFFAOYSA-N
MW365.82 g/mol
LogP3.12
Rot. Bonds8

About 4-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]pyrazol-1-yl]butanoic acid

4-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]pyrazol-1-yl]butanoic acid (PubChem CID 5303244) has the molecular formula C17H20ClN3O4 and a molecular weight of 365.82 g/mol. Its IUPAC name is 4-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]pyrazol-1-yl]butanoic acid
PubChem CID5303244
Molecular FormulaC17H20ClN3O4
Molecular Weight365.82 g/mol
Exact Mass365.11
IUPAC Name4-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]pyrazol-1-yl]butanoic acid
SMILESCc1cc(Cl)ccc1OC(C)C(=O)Nc1cnn(CCCC(=O)O)c1
InChIInChI=1S/C17H20ClN3O4/c1-11-8-13(18)5-6-15(11)25-12(2)17(24)20-14-9-19-21(10-14)7-3-4-16(22)23/h5-6,8-10,12H,3-4,7H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyUCXBZIKDOXSHGE-UHFFFAOYSA-N
XLogP3.12
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]pyrazol-1-yl]butanoic acid?
The IUPAC name of 4-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]pyrazol-1-yl]butanoic acid (CID 5303244) is 4-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]pyrazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]pyrazol-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]pyrazol-1-yl]butanoic acid is Cc1cc(Cl)ccc1OC(C)C(=O)Nc1cnn(CCCC(=O)O)c1.
What is the InChIKey of 4-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]pyrazol-1-yl]butanoic acid?
The InChIKey is UCXBZIKDOXSHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O4/c1-11-8-13(18)5-6-15(11)25-12(2)17(24)20-14-9-19-21(10-14)7-3-4-16(22)23/h5-6,8-10,12H,3-4,7H2,1-2H3,(H,20,24)(H,22,23).
What are the key properties of 4-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]pyrazol-1-yl]butanoic acid?
4-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]pyrazol-1-yl]butanoic acid has a molecular weight of 365.82 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 5303244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).