2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid

C25H17ClFN3O2 — CID 24983756

IUPAC2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
SMILESN#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CCC3C2c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C25H17ClFN3O2/c26-22-12-19(8-3-17(22)13-28)30-24(14-1-6-18(27)7-2-14)21-10-4-15-11-16(25(31)32)5-9-20(15)23(21)29-30/h1-3,5-9,11-12,21,24H,4,10H2,(H,31,32)
InChIKeyABRSQONXUKMPNK-UHFFFAOYSA-N
MW445.88 g/mol
LogP5.58
Rot. Bonds3

About 2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid

2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid (PubChem CID 24983756) has the molecular formula C25H17ClFN3O2 and a molecular weight of 445.88 g/mol. Its IUPAC name is 2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
PubChem CID24983756
Molecular FormulaC25H17ClFN3O2
Molecular Weight445.88 g/mol
Exact Mass445.10
IUPAC Name2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
SMILESN#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CCC3C2c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C25H17ClFN3O2/c26-22-12-19(8-3-17(22)13-28)30-24(14-1-6-18(27)7-2-14)21-10-4-15-11-16(25(31)32)5-9-20(15)23(21)29-30/h1-3,5-9,11-12,21,24H,4,10H2,(H,31,32)
InChIKeyABRSQONXUKMPNK-UHFFFAOYSA-N
XLogP5.58
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.88
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
The IUPAC name of 2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid (CID 24983756) is 2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
The canonical SMILES for 2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid is N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CCC3C2c2ccc(F)cc2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
The InChIKey is ABRSQONXUKMPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN3O2/c26-22-12-19(8-3-17(22)13-28)30-24(14-1-6-18(27)7-2-14)21-10-4-15-11-16(25(31)32)5-9-20(15)23(21)29-30/h1-3,5-9,11-12,21,24H,4,10H2,(H,31,32).
What are the key properties of 2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid has a molecular weight of 445.88 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid is sourced from PubChem (CID 24983756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).