5-amino-6-(2-chloro-5-fluorobenzoyl)-1-methylindazole-7-carbonitrile

C16H10ClFN4O — CID 170750034

IUPAC5-amino-6-(2-chloro-5-fluorobenzoyl)-1-methylindazole-7-carbonitrile
SMILESCn1ncc2cc(N)c(C(=O)c3cc(F)ccc3Cl)c(C#N)c21
InChIInChI=1S/C16H10ClFN4O/c1-22-15-8(7-21-22)4-13(20)14(11(15)6-19)16(23)10-5-9(18)2-3-12(10)17/h2-5,7H,20H2,1H3
InChIKeyISKOWVCDFOYSFC-UHFFFAOYSA-N
MW328.73 g/mol
LogP3.05
Rot. Bonds2

About 5-amino-6-(2-chloro-5-fluorobenzoyl)-1-methylindazole-7-carbonitrile

5-amino-6-(2-chloro-5-fluorobenzoyl)-1-methylindazole-7-carbonitrile (PubChem CID 170750034) has the molecular formula C16H10ClFN4O and a molecular weight of 328.73 g/mol. Its IUPAC name is 5-amino-6-(2-chloro-5-fluorobenzoyl)-1-methylindazole-7-carbonitrile.

Molecular Properties

Compound Name5-amino-6-(2-chloro-5-fluorobenzoyl)-1-methylindazole-7-carbonitrile
PubChem CID170750034
Molecular FormulaC16H10ClFN4O
Molecular Weight328.73 g/mol
Exact Mass328.05
IUPAC Name5-amino-6-(2-chloro-5-fluorobenzoyl)-1-methylindazole-7-carbonitrile
SMILESCn1ncc2cc(N)c(C(=O)c3cc(F)ccc3Cl)c(C#N)c21
InChIInChI=1S/C16H10ClFN4O/c1-22-15-8(7-21-22)4-13(20)14(11(15)6-19)16(23)10-5-9(18)2-3-12(10)17/h2-5,7H,20H2,1H3
InChIKeyISKOWVCDFOYSFC-UHFFFAOYSA-N
XLogP3.05
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.73
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(2-chloro-5-fluorobenzoyl)-1-methylindazole-7-carbonitrile?
The IUPAC name of 5-amino-6-(2-chloro-5-fluorobenzoyl)-1-methylindazole-7-carbonitrile (CID 170750034) is 5-amino-6-(2-chloro-5-fluorobenzoyl)-1-methylindazole-7-carbonitrile.
What is the SMILES notation for 5-amino-6-(2-chloro-5-fluorobenzoyl)-1-methylindazole-7-carbonitrile?
The canonical SMILES for 5-amino-6-(2-chloro-5-fluorobenzoyl)-1-methylindazole-7-carbonitrile is Cn1ncc2cc(N)c(C(=O)c3cc(F)ccc3Cl)c(C#N)c21.
What is the InChIKey of 5-amino-6-(2-chloro-5-fluorobenzoyl)-1-methylindazole-7-carbonitrile?
The InChIKey is ISKOWVCDFOYSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN4O/c1-22-15-8(7-21-22)4-13(20)14(11(15)6-19)16(23)10-5-9(18)2-3-12(10)17/h2-5,7H,20H2,1H3.
What are the key properties of 5-amino-6-(2-chloro-5-fluorobenzoyl)-1-methylindazole-7-carbonitrile?
5-amino-6-(2-chloro-5-fluorobenzoyl)-1-methylindazole-7-carbonitrile has a molecular weight of 328.73 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(2-chloro-5-fluorobenzoyl)-1-methylindazole-7-carbonitrile is sourced from PubChem (CID 170750034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).