2-[4-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrazol-1-yl]-3-methylbutanoic acid

C26H28N6O3 — CID 170423534

IUPAC2-[4-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrazol-1-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)n1cc(N2CCN(c3ccc4nnc(-c5ccccc5O)cc4c3)CC2)cn1
InChIInChI=1S/C26H28N6O3/c1-17(2)25(26(34)35)32-16-20(15-27-32)31-11-9-30(10-12-31)19-7-8-22-18(13-19)14-23(29-28-22)21-5-3-4-6-24(21)33/h3-8,13-17,25,33H,9-12H2,1-2H3,(H,34,35)
InChIKeyLNQYECOJNIYNPW-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.81
Rot. Bonds6

About 2-[4-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrazol-1-yl]-3-methylbutanoic acid

2-[4-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrazol-1-yl]-3-methylbutanoic acid (PubChem CID 170423534) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[4-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrazol-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrazol-1-yl]-3-methylbutanoic acid
PubChem CID170423534
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name2-[4-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrazol-1-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)n1cc(N2CCN(c3ccc4nnc(-c5ccccc5O)cc4c3)CC2)cn1
InChIInChI=1S/C26H28N6O3/c1-17(2)25(26(34)35)32-16-20(15-27-32)31-11-9-30(10-12-31)19-7-8-22-18(13-19)14-23(29-28-22)21-5-3-4-6-24(21)33/h3-8,13-17,25,33H,9-12H2,1-2H3,(H,34,35)
InChIKeyLNQYECOJNIYNPW-UHFFFAOYSA-N
XLogP3.81
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrazol-1-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[4-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrazol-1-yl]-3-methylbutanoic acid (CID 170423534) is 2-[4-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrazol-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[4-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrazol-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[4-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrazol-1-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)n1cc(N2CCN(c3ccc4nnc(-c5ccccc5O)cc4c3)CC2)cn1.
What is the InChIKey of 2-[4-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrazol-1-yl]-3-methylbutanoic acid?
The InChIKey is LNQYECOJNIYNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-17(2)25(26(34)35)32-16-20(15-27-32)31-11-9-30(10-12-31)19-7-8-22-18(13-19)14-23(29-28-22)21-5-3-4-6-24(21)33/h3-8,13-17,25,33H,9-12H2,1-2H3,(H,34,35).
What are the key properties of 2-[4-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrazol-1-yl]-3-methylbutanoic acid?
2-[4-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrazol-1-yl]-3-methylbutanoic acid has a molecular weight of 472.55 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrazol-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 170423534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).