3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazole-5-carboxylic acid

C20H22N4O2 — CID 39219859

IUPAC3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazole-5-carboxylic acid
SMILESCN1CCN(Cc2ccccc2-c2n[nH]c3ccc(C(=O)O)cc23)CC1
InChIInChI=1S/C20H22N4O2/c1-23-8-10-24(11-9-23)13-15-4-2-3-5-16(15)19-17-12-14(20(25)26)6-7-18(17)21-22-19/h2-7,12H,8-11,13H2,1H3,(H,21,22)(H,25,26)
InChIKeySQAIQZHXJXMCHS-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.68
Rot. Bonds4

About 3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazole-5-carboxylic acid

3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazole-5-carboxylic acid (PubChem CID 39219859) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazole-5-carboxylic acid
PubChem CID39219859
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazole-5-carboxylic acid
SMILESCN1CCN(Cc2ccccc2-c2n[nH]c3ccc(C(=O)O)cc23)CC1
InChIInChI=1S/C20H22N4O2/c1-23-8-10-24(11-9-23)13-15-4-2-3-5-16(15)19-17-12-14(20(25)26)6-7-18(17)21-22-19/h2-7,12H,8-11,13H2,1H3,(H,21,22)(H,25,26)
InChIKeySQAIQZHXJXMCHS-UHFFFAOYSA-N
XLogP2.68
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazole-5-carboxylic acid?
The IUPAC name of 3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazole-5-carboxylic acid (CID 39219859) is 3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazole-5-carboxylic acid?
The canonical SMILES for 3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazole-5-carboxylic acid is CN1CCN(Cc2ccccc2-c2n[nH]c3ccc(C(=O)O)cc23)CC1.
What is the InChIKey of 3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazole-5-carboxylic acid?
The InChIKey is SQAIQZHXJXMCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-23-8-10-24(11-9-23)13-15-4-2-3-5-16(15)19-17-12-14(20(25)26)6-7-18(17)21-22-19/h2-7,12H,8-11,13H2,1H3,(H,21,22)(H,25,26).
What are the key properties of 3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazole-5-carboxylic acid?
3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazole-5-carboxylic acid has a molecular weight of 350.42 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazole-5-carboxylic acid is sourced from PubChem (CID 39219859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).