2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]acetic acid

C15H14ClN3O2 — CID 66858749

IUPAC2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(C)c(-n2ccc3cc(Cl)ccc32)c1CC(=O)O
InChIInChI=1S/C15H14ClN3O2/c1-9-12(8-14(20)21)15(18(2)17-9)19-6-5-10-7-11(16)3-4-13(10)19/h3-7H,8H2,1-2H3,(H,20,21)
InChIKeyUVCKWWFBXOHWOX-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.95
Rot. Bonds3

About 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]acetic acid

2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]acetic acid (PubChem CID 66858749) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]acetic acid
PubChem CID66858749
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC Name2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(C)c(-n2ccc3cc(Cl)ccc32)c1CC(=O)O
InChIInChI=1S/C15H14ClN3O2/c1-9-12(8-14(20)21)15(18(2)17-9)19-6-5-10-7-11(16)3-4-13(10)19/h3-7H,8H2,1-2H3,(H,20,21)
InChIKeyUVCKWWFBXOHWOX-UHFFFAOYSA-N
XLogP2.95
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]acetic acid (CID 66858749) is 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]acetic acid is Cc1nn(C)c(-n2ccc3cc(Cl)ccc32)c1CC(=O)O.
What is the InChIKey of 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is UVCKWWFBXOHWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2/c1-9-12(8-14(20)21)15(18(2)17-9)19-6-5-10-7-11(16)3-4-13(10)19/h3-7H,8H2,1-2H3,(H,20,21).
What are the key properties of 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]acetic acid?
2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 303.75 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 66858749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).