(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxolan-3-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid

C23H20ClN3O3 — CID 46914739

IUPAC(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxolan-3-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
SMILESN#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCOC2)cc1Cl
InChIInChI=1S/C23H20ClN3O3/c24-20-10-17(4-1-15(20)11-25)27-22(16-7-8-30-12-16)19-6-2-13-9-14(23(28)29)3-5-18(13)21(19)26-27/h1,3-5,9-10,16,19,22H,2,6-8,12H2,(H,28,29)/t16?,19-,22-/m0/s1
InChIKeyRTKQWQAQAJBSAJ-GNAUSZLLSA-N
MW421.88 g/mol
LogP4.10
Rot. Bonds3

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

(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxolan-3-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid (PubChem CID 46914739) has the molecular formula C23H20ClN3O3 and a molecular weight of 421.88 g/mol. Its IUPAC name is (3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxolan-3-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid.

Molecular Properties

Compound Name(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxolan-3-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
PubChem CID46914739
Molecular FormulaC23H20ClN3O3
Molecular Weight421.88 g/mol
Exact Mass421.12
IUPAC Name(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxolan-3-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
SMILESN#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCOC2)cc1Cl
InChIInChI=1S/C23H20ClN3O3/c24-20-10-17(4-1-15(20)11-25)27-22(16-7-8-30-12-16)19-6-2-13-9-14(23(28)29)3-5-18(13)21(19)26-27/h1,3-5,9-10,16,19,22H,2,6-8,12H2,(H,28,29)/t16?,19-,22-/m0/s1
InChIKeyRTKQWQAQAJBSAJ-GNAUSZLLSA-N
XLogP4.10
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxolan-3-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
The IUPAC name of (3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxolan-3-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid (CID 46914739) is (3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxolan-3-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid.
What is the SMILES notation for (3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxolan-3-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
The canonical SMILES for (3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxolan-3-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid is N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCOC2)cc1Cl.
What is the InChIKey of (3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxolan-3-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
The InChIKey is RTKQWQAQAJBSAJ-GNAUSZLLSA-N. The full InChI is InChI=1S/C23H20ClN3O3/c24-20-10-17(4-1-15(20)11-25)27-22(16-7-8-30-12-16)19-6-2-13-9-14(23(28)29)3-5-18(13)21(19)26-27/h1,3-5,9-10,16,19,22H,2,6-8,12H2,(H,28,29)/t16?,19-,22-/m0/s1.
What are the key properties of (3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxolan-3-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxolan-3-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid has a molecular weight of 421.88 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxolan-3-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid is sourced from PubChem (CID 46914739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).