2-[4-(6,7-dichloro-3-pyrazolidin-4-ylindol-1-yl)triazol-1-yl]acetic acid

C15H14Cl2N6O2 — CID 170795252

IUPAC2-[4-(6,7-dichloro-3-pyrazolidin-4-ylindol-1-yl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(-n2cc(C3CNNC3)c3ccc(Cl)c(Cl)c32)nn1
InChIInChI=1S/C15H14Cl2N6O2/c16-11-2-1-9-10(8-3-18-19-4-8)5-23(15(9)14(11)17)12-6-22(21-20-12)7-13(24)25/h1-2,5-6,8,18-19H,3-4,7H2,(H,24,25)
InChIKeyQPASBAYRCYQOHT-UHFFFAOYSA-N
MW381.22 g/mol
LogP1.80
Rot. Bonds4

About 2-[4-(6,7-dichloro-3-pyrazolidin-4-ylindol-1-yl)triazol-1-yl]acetic acid

2-[4-(6,7-dichloro-3-pyrazolidin-4-ylindol-1-yl)triazol-1-yl]acetic acid (PubChem CID 170795252) has the molecular formula C15H14Cl2N6O2 and a molecular weight of 381.22 g/mol. Its IUPAC name is 2-[4-(6,7-dichloro-3-pyrazolidin-4-ylindol-1-yl)triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(6,7-dichloro-3-pyrazolidin-4-ylindol-1-yl)triazol-1-yl]acetic acid
PubChem CID170795252
Molecular FormulaC15H14Cl2N6O2
Molecular Weight381.22 g/mol
Exact Mass380.06
IUPAC Name2-[4-(6,7-dichloro-3-pyrazolidin-4-ylindol-1-yl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(-n2cc(C3CNNC3)c3ccc(Cl)c(Cl)c32)nn1
InChIInChI=1S/C15H14Cl2N6O2/c16-11-2-1-9-10(8-3-18-19-4-8)5-23(15(9)14(11)17)12-6-22(21-20-12)7-13(24)25/h1-2,5-6,8,18-19H,3-4,7H2,(H,24,25)
InChIKeyQPASBAYRCYQOHT-UHFFFAOYSA-N
XLogP1.80
TPSA97.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

US20230391786, Example 218
CID 170795255
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CID 170427143
US20230391786, Example 34
CID 170427549
US20230391786, Example 138
CID 170795235
US20230391786, Example 140
CID 170795236
US20230391786, Example 166
CID 170795242
US20230391786, Example 198
CID 170795247
US20230391786, Example 199
CID 170795248
US20230391786, Example 200
CID 170795249
US20230391786, Example 201
CID 170795250
US20230391786, Example 213
CID 170795253
US20230391786, Example 214
CID 170795254

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,7-dichloro-3-pyrazolidin-4-ylindol-1-yl)triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(6,7-dichloro-3-pyrazolidin-4-ylindol-1-yl)triazol-1-yl]acetic acid (CID 170795252) is 2-[4-(6,7-dichloro-3-pyrazolidin-4-ylindol-1-yl)triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(6,7-dichloro-3-pyrazolidin-4-ylindol-1-yl)triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(6,7-dichloro-3-pyrazolidin-4-ylindol-1-yl)triazol-1-yl]acetic acid is O=C(O)Cn1cc(-n2cc(C3CNNC3)c3ccc(Cl)c(Cl)c32)nn1.
What is the InChIKey of 2-[4-(6,7-dichloro-3-pyrazolidin-4-ylindol-1-yl)triazol-1-yl]acetic acid?
The InChIKey is QPASBAYRCYQOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N6O2/c16-11-2-1-9-10(8-3-18-19-4-8)5-23(15(9)14(11)17)12-6-22(21-20-12)7-13(24)25/h1-2,5-6,8,18-19H,3-4,7H2,(H,24,25).
What are the key properties of 2-[4-(6,7-dichloro-3-pyrazolidin-4-ylindol-1-yl)triazol-1-yl]acetic acid?
2-[4-(6,7-dichloro-3-pyrazolidin-4-ylindol-1-yl)triazol-1-yl]acetic acid has a molecular weight of 381.22 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,7-dichloro-3-pyrazolidin-4-ylindol-1-yl)triazol-1-yl]acetic acid is sourced from PubChem (CID 170795252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).