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

C23H16ClN3O2 — CID 66722652

IUPAC2-(3-chloro-4-cyanophenyl)-3-(cyclobutadienyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
SMILESN#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CCC3C2C2=CC=C2)cc1Cl
InChIInChI=1S/C23H16ClN3O2/c24-20-11-17(7-4-16(20)12-25)27-22(13-2-1-3-13)19-9-5-14-10-15(23(28)29)6-8-18(14)21(19)26-27/h1-4,6-8,10-11,19,22H,5,9H2,(H,28,29)
InChIKeyGENWZHKMSBYMRA-UHFFFAOYSA-N
MW401.85 g/mol
LogP4.56
Rot. Bonds3

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

2-(3-chloro-4-cyanophenyl)-3-(cyclobutadienyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid (PubChem CID 66722652) has the molecular formula C23H16ClN3O2 and a molecular weight of 401.85 g/mol. Its IUPAC name is 2-(3-chloro-4-cyanophenyl)-3-(cyclobutadienyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-4-cyanophenyl)-3-(cyclobutadienyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
PubChem CID66722652
Molecular FormulaC23H16ClN3O2
Molecular Weight401.85 g/mol
Exact Mass401.09
IUPAC Name2-(3-chloro-4-cyanophenyl)-3-(cyclobutadienyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
SMILESN#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CCC3C2C2=CC=C2)cc1Cl
InChIInChI=1S/C23H16ClN3O2/c24-20-11-17(7-4-16(20)12-25)27-22(13-2-1-3-13)19-9-5-14-10-15(23(28)29)6-8-18(14)21(19)26-27/h1-4,6-8,10-11,19,22H,5,9H2,(H,28,29)
InChIKeyGENWZHKMSBYMRA-UHFFFAOYSA-N
XLogP4.56
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 54.56
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-(cyclobutadienyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
The IUPAC name of 2-(3-chloro-4-cyanophenyl)-3-(cyclobutadienyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid (CID 66722652) is 2-(3-chloro-4-cyanophenyl)-3-(cyclobutadienyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-4-cyanophenyl)-3-(cyclobutadienyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
The canonical SMILES for 2-(3-chloro-4-cyanophenyl)-3-(cyclobutadienyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid is N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CCC3C2C2=CC=C2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-cyanophenyl)-3-(cyclobutadienyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
The InChIKey is GENWZHKMSBYMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O2/c24-20-11-17(7-4-16(20)12-25)27-22(13-2-1-3-13)19-9-5-14-10-15(23(28)29)6-8-18(14)21(19)26-27/h1-4,6-8,10-11,19,22H,5,9H2,(H,28,29).
What are the key properties of 2-(3-chloro-4-cyanophenyl)-3-(cyclobutadienyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
2-(3-chloro-4-cyanophenyl)-3-(cyclobutadienyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid has a molecular weight of 401.85 g/mol, XLogP of 4.56, 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-(cyclobutadienyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid is sourced from PubChem (CID 66722652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).