4-fluoroaniline;4-[[2-(1-methylindol-3-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid

C21H20FN5O3 — CID 68845630

IUPAC4-fluoroaniline;4-[[2-(1-methylindol-3-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid
SMILESCn1cc(CC(=O)Nc2cn[nH]c2C(=O)O)c2ccccc21.Nc1ccc(F)cc1
InChIInChI=1S/C15H14N4O3.C6H6FN/c1-19-8-9(10-4-2-3-5-12(10)19)6-13(20)17-11-7-16-18-14(11)15(21)22;7-5-1-3-6(8)4-2-5/h2-5,7-8H,6H2,1H3,(H,16,18)(H,17,20)(H,21,22);1-4H,8H2
InChIKeyWEELMPPVCKTFJV-UHFFFAOYSA-N
MW409.42 g/mol
LogP3.19
Rot. Bonds4

About 4-fluoroaniline;4-[[2-(1-methylindol-3-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid

4-fluoroaniline;4-[[2-(1-methylindol-3-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid (PubChem CID 68845630) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is 4-fluoroaniline;4-[[2-(1-methylindol-3-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-fluoroaniline;4-[[2-(1-methylindol-3-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid
PubChem CID68845630
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name4-fluoroaniline;4-[[2-(1-methylindol-3-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid
SMILESCn1cc(CC(=O)Nc2cn[nH]c2C(=O)O)c2ccccc21.Nc1ccc(F)cc1
InChIInChI=1S/C15H14N4O3.C6H6FN/c1-19-8-9(10-4-2-3-5-12(10)19)6-13(20)17-11-7-16-18-14(11)15(21)22;7-5-1-3-6(8)4-2-5/h2-5,7-8H,6H2,1H3,(H,16,18)(H,17,20)(H,21,22);1-4H,8H2
InChIKeyWEELMPPVCKTFJV-UHFFFAOYSA-N
XLogP3.19
TPSA126.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoroaniline;4-[[2-(1-methylindol-3-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-fluoroaniline;4-[[2-(1-methylindol-3-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid (CID 68845630) is 4-fluoroaniline;4-[[2-(1-methylindol-3-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-fluoroaniline;4-[[2-(1-methylindol-3-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-fluoroaniline;4-[[2-(1-methylindol-3-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid is Cn1cc(CC(=O)Nc2cn[nH]c2C(=O)O)c2ccccc21.Nc1ccc(F)cc1.
What is the InChIKey of 4-fluoroaniline;4-[[2-(1-methylindol-3-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid?
The InChIKey is WEELMPPVCKTFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3.C6H6FN/c1-19-8-9(10-4-2-3-5-12(10)19)6-13(20)17-11-7-16-18-14(11)15(21)22;7-5-1-3-6(8)4-2-5/h2-5,7-8H,6H2,1H3,(H,16,18)(H,17,20)(H,21,22);1-4H,8H2.
What are the key properties of 4-fluoroaniline;4-[[2-(1-methylindol-3-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid?
4-fluoroaniline;4-[[2-(1-methylindol-3-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid has a molecular weight of 409.42 g/mol, XLogP of 3.19, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoroaniline;4-[[2-(1-methylindol-3-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 68845630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).