(3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinoline-7-carboxylic acid

C23H21ClN4O2 — CID 90254171

IUPAC(3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinoline-7-carboxylic acid
SMILESN#Cc1ccc(N2N=C3c4ccc(C(=O)O)nc4CC[C@@H]3[C@@H]2C2CCCC2)cc1Cl
InChIInChI=1S/C23H21ClN4O2/c24-18-11-15(6-5-14(18)12-25)28-22(13-3-1-2-4-13)17-8-9-19-16(21(17)27-28)7-10-20(26-19)23(29)30/h5-7,10-11,13,17,22H,1-4,8-9H2,(H,29,30)/t17-,22-/m0/s1
InChIKeyPGQNOGKEWFKCSM-JTSKRJEESA-N
MW420.90 g/mol
LogP4.65
Rot. Bonds3

About (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinoline-7-carboxylic acid

(3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinoline-7-carboxylic acid (PubChem CID 90254171) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinoline-7-carboxylic acid.

Molecular Properties

Compound Name(3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinoline-7-carboxylic acid
PubChem CID90254171
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC Name(3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinoline-7-carboxylic acid
SMILESN#Cc1ccc(N2N=C3c4ccc(C(=O)O)nc4CC[C@@H]3[C@@H]2C2CCCC2)cc1Cl
InChIInChI=1S/C23H21ClN4O2/c24-18-11-15(6-5-14(18)12-25)28-22(13-3-1-2-4-13)17-8-9-19-16(21(17)27-28)7-10-20(26-19)23(29)30/h5-7,10-11,13,17,22H,1-4,8-9H2,(H,29,30)/t17-,22-/m0/s1
InChIKeyPGQNOGKEWFKCSM-JTSKRJEESA-N
XLogP4.65
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinoline-7-carboxylic acid?
The IUPAC name of (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinoline-7-carboxylic acid (CID 90254171) is (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinoline-7-carboxylic acid.
What is the SMILES notation for (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinoline-7-carboxylic acid?
The canonical SMILES for (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinoline-7-carboxylic acid is N#Cc1ccc(N2N=C3c4ccc(C(=O)O)nc4CC[C@@H]3[C@@H]2C2CCCC2)cc1Cl.
What is the InChIKey of (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinoline-7-carboxylic acid?
The InChIKey is PGQNOGKEWFKCSM-JTSKRJEESA-N. The full InChI is InChI=1S/C23H21ClN4O2/c24-18-11-15(6-5-14(18)12-25)28-22(13-3-1-2-4-13)17-8-9-19-16(21(17)27-28)7-10-20(26-19)23(29)30/h5-7,10-11,13,17,22H,1-4,8-9H2,(H,29,30)/t17-,22-/m0/s1.
What are the key properties of (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinoline-7-carboxylic acid?
(3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinoline-7-carboxylic acid has a molecular weight of 420.90 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinoline-7-carboxylic acid is sourced from PubChem (CID 90254171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).