2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]acetic acid

C17H21N3O3 — CID 119351659

IUPAC2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]acetic acid
SMILESCc1cc(C)n(C(C)CC(=O)Nc2cccc(CC(=O)O)c2)n1
InChIInChI=1S/C17H21N3O3/c1-11-7-12(2)20(19-11)13(3)8-16(21)18-15-6-4-5-14(9-15)10-17(22)23/h4-7,9,13H,8,10H2,1-3H3,(H,18,21)(H,22,23)
InChIKeyKKUFFNPRJMKYEY-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.72
Rot. Bonds6

About 2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]acetic acid

2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]acetic acid (PubChem CID 119351659) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]acetic acid
PubChem CID119351659
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]acetic acid
SMILESCc1cc(C)n(C(C)CC(=O)Nc2cccc(CC(=O)O)c2)n1
InChIInChI=1S/C17H21N3O3/c1-11-7-12(2)20(19-11)13(3)8-16(21)18-15-6-4-5-14(9-15)10-17(22)23/h4-7,9,13H,8,10H2,1-3H3,(H,18,21)(H,22,23)
InChIKeyKKUFFNPRJMKYEY-UHFFFAOYSA-N
XLogP2.72
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]acetic acid?
The IUPAC name of 2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]acetic acid (CID 119351659) is 2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]acetic acid is Cc1cc(C)n(C(C)CC(=O)Nc2cccc(CC(=O)O)c2)n1.
What is the InChIKey of 2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]acetic acid?
The InChIKey is KKUFFNPRJMKYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11-7-12(2)20(19-11)13(3)8-16(21)18-15-6-4-5-14(9-15)10-17(22)23/h4-7,9,13H,8,10H2,1-3H3,(H,18,21)(H,22,23).
What are the key properties of 2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]acetic acid?
2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]acetic acid has a molecular weight of 315.37 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]acetic acid is sourced from PubChem (CID 119351659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).