2-[[1-[6-[(4-anilino-4-oxobutan-2-yl)amino]-6-oxohexyl]triazol-4-yl]methyl]pyrazole-3-carboxylic acid

C23H29N7O4 — CID 166325773

IUPAC2-[[1-[6-[(4-anilino-4-oxobutan-2-yl)amino]-6-oxohexyl]triazol-4-yl]methyl]pyrazole-3-carboxylic acid
SMILESCC(CC(=O)Nc1ccccc1)NC(=O)CCCCCn1cc(Cn2nccc2C(=O)O)nn1
InChIInChI=1S/C23H29N7O4/c1-17(14-22(32)26-18-8-4-2-5-9-18)25-21(31)10-6-3-7-13-29-15-19(27-28-29)16-30-20(23(33)34)11-12-24-30/h2,4-5,8-9,11-12,15,17H,3,6-7,10,13-14,16H2,1H3,(H,25,31)(H,26,32)(H,33,34)
InChIKeyDVJNHYPTSUOPGH-UHFFFAOYSA-N
MW467.53 g/mol
LogP2.32
Rot. Bonds13

About 2-[[1-[6-[(4-anilino-4-oxobutan-2-yl)amino]-6-oxohexyl]triazol-4-yl]methyl]pyrazole-3-carboxylic acid

2-[[1-[6-[(4-anilino-4-oxobutan-2-yl)amino]-6-oxohexyl]triazol-4-yl]methyl]pyrazole-3-carboxylic acid (PubChem CID 166325773) has the molecular formula C23H29N7O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-[[1-[6-[(4-anilino-4-oxobutan-2-yl)amino]-6-oxohexyl]triazol-4-yl]methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[6-[(4-anilino-4-oxobutan-2-yl)amino]-6-oxohexyl]triazol-4-yl]methyl]pyrazole-3-carboxylic acid
PubChem CID166325773
Molecular FormulaC23H29N7O4
Molecular Weight467.53 g/mol
Exact Mass467.23
IUPAC Name2-[[1-[6-[(4-anilino-4-oxobutan-2-yl)amino]-6-oxohexyl]triazol-4-yl]methyl]pyrazole-3-carboxylic acid
SMILESCC(CC(=O)Nc1ccccc1)NC(=O)CCCCCn1cc(Cn2nccc2C(=O)O)nn1
InChIInChI=1S/C23H29N7O4/c1-17(14-22(32)26-18-8-4-2-5-9-18)25-21(31)10-6-3-7-13-29-15-19(27-28-29)16-30-20(23(33)34)11-12-24-30/h2,4-5,8-9,11-12,15,17H,3,6-7,10,13-14,16H2,1H3,(H,25,31)(H,26,32)(H,33,34)
InChIKeyDVJNHYPTSUOPGH-UHFFFAOYSA-N
XLogP2.32
TPSA144.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[6-[(4-anilino-4-oxobutan-2-yl)amino]-6-oxohexyl]triazol-4-yl]methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[[1-[6-[(4-anilino-4-oxobutan-2-yl)amino]-6-oxohexyl]triazol-4-yl]methyl]pyrazole-3-carboxylic acid (CID 166325773) is 2-[[1-[6-[(4-anilino-4-oxobutan-2-yl)amino]-6-oxohexyl]triazol-4-yl]methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[[1-[6-[(4-anilino-4-oxobutan-2-yl)amino]-6-oxohexyl]triazol-4-yl]methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[[1-[6-[(4-anilino-4-oxobutan-2-yl)amino]-6-oxohexyl]triazol-4-yl]methyl]pyrazole-3-carboxylic acid is CC(CC(=O)Nc1ccccc1)NC(=O)CCCCCn1cc(Cn2nccc2C(=O)O)nn1.
What is the InChIKey of 2-[[1-[6-[(4-anilino-4-oxobutan-2-yl)amino]-6-oxohexyl]triazol-4-yl]methyl]pyrazole-3-carboxylic acid?
The InChIKey is DVJNHYPTSUOPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O4/c1-17(14-22(32)26-18-8-4-2-5-9-18)25-21(31)10-6-3-7-13-29-15-19(27-28-29)16-30-20(23(33)34)11-12-24-30/h2,4-5,8-9,11-12,15,17H,3,6-7,10,13-14,16H2,1H3,(H,25,31)(H,26,32)(H,33,34).
What are the key properties of 2-[[1-[6-[(4-anilino-4-oxobutan-2-yl)amino]-6-oxohexyl]triazol-4-yl]methyl]pyrazole-3-carboxylic acid?
2-[[1-[6-[(4-anilino-4-oxobutan-2-yl)amino]-6-oxohexyl]triazol-4-yl]methyl]pyrazole-3-carboxylic acid has a molecular weight of 467.53 g/mol, XLogP of 2.32, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[6-[(4-anilino-4-oxobutan-2-yl)amino]-6-oxohexyl]triazol-4-yl]methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 166325773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).