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

C20H22N4O2 — CID 39219895

IUPAC3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazole-4-carboxylic acid
SMILESCN1CCN(Cc2cccc(-c3n[nH]c4cccc(C(=O)O)c34)c2)CC1
InChIInChI=1S/C20H22N4O2/c1-23-8-10-24(11-9-23)13-14-4-2-5-15(12-14)19-18-16(20(25)26)6-3-7-17(18)21-22-19/h2-7,12H,8-11,13H2,1H3,(H,21,22)(H,25,26)
InChIKeyRYGZEJRTPYBRBR-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.68
Rot. Bonds4

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

3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazole-4-carboxylic acid (PubChem CID 39219895) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazole-4-carboxylic acid
PubChem CID39219895
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazole-4-carboxylic acid
SMILESCN1CCN(Cc2cccc(-c3n[nH]c4cccc(C(=O)O)c34)c2)CC1
InChIInChI=1S/C20H22N4O2/c1-23-8-10-24(11-9-23)13-14-4-2-5-15(12-14)19-18-16(20(25)26)6-3-7-17(18)21-22-19/h2-7,12H,8-11,13H2,1H3,(H,21,22)(H,25,26)
InChIKeyRYGZEJRTPYBRBR-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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Related Compounds

3-[3-(morpholin-4-ylmethyl)phenyl]-1H-indazole-4-carboxylic acid
CID 39219778
3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazol-4-amine
CID 39219874
3-[3-(dimethylamino)phenyl]-1H-indazole-4-carboxylic acid
CID 39218620
3-(1-methylpyrazol-4-yl)-1H-indazole-4-carboxylic acid
CID 39220103
3-[3-(trifluoromethyl)phenyl]-1H-indazole-4-carboxylic acid
CID 39219293
3-[3-(morpholin-4-ylmethyl)phenyl]-1H-indazole-5-carboxylic acid
CID 39219781
3-methyl-6-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,2-dihydrobenzotriazole-4-carboxylic acid
CID 166652124
2-[3-(morpholin-4-ylmethyl)phenyl]benzoic acid
CID 39226434
1-methyl-4-[[3-(3-methylphenyl)phenyl]methyl]piperazine
CID 166864415
2-amino-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide
CID 126675392
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065
3-(1,3,5-trimethylpyrazol-4-yl)-1H-indazole-4-carboxylic acid
CID 39220194

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazole-4-carboxylic acid?
The IUPAC name of 3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazole-4-carboxylic acid (CID 39219895) is 3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazole-4-carboxylic acid.
What is the SMILES notation for 3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazole-4-carboxylic acid?
The canonical SMILES for 3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazole-4-carboxylic acid is CN1CCN(Cc2cccc(-c3n[nH]c4cccc(C(=O)O)c34)c2)CC1.
What is the InChIKey of 3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazole-4-carboxylic acid?
The InChIKey is RYGZEJRTPYBRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-23-8-10-24(11-9-23)13-14-4-2-5-15(12-14)19-18-16(20(25)26)6-3-7-17(18)21-22-19/h2-7,12H,8-11,13H2,1H3,(H,21,22)(H,25,26).
What are the key properties of 3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazole-4-carboxylic acid?
3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazole-4-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-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazole-4-carboxylic acid is sourced from PubChem (CID 39219895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).