(3R,4R)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide

C24H26ClIN4O — CID 69112621

IUPAC(3R,4R)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
SMILESC[C@H]1C(C(=O)NN2CC3CCCC3C2)=NN(c2ccccc2Cl)[C@H]1c1ccc(I)cc1
InChIInChI=1S/C24H26ClIN4O/c1-15-22(24(31)28-29-13-17-5-4-6-18(17)14-29)27-30(21-8-3-2-7-20(21)25)23(15)16-9-11-19(26)12-10-16/h2-3,7-12,15,17-18,23H,4-6,13-14H2,1H3,(H,28,31)/t15-,17?,18?,23+/m0/s1
InChIKeyLAWKAEQITQULEB-GCZNWIFXSA-N
MW548.86 g/mol
LogP5.26
Rot. Bonds4

About (3R,4R)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide

(3R,4R)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 69112621) has the molecular formula C24H26ClIN4O and a molecular weight of 548.86 g/mol. Its IUPAC name is (3R,4R)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
PubChem CID69112621
Molecular FormulaC24H26ClIN4O
Molecular Weight548.86 g/mol
Exact Mass548.08
IUPAC Name(3R,4R)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
SMILESC[C@H]1C(C(=O)NN2CC3CCCC3C2)=NN(c2ccccc2Cl)[C@H]1c1ccc(I)cc1
InChIInChI=1S/C24H26ClIN4O/c1-15-22(24(31)28-29-13-17-5-4-6-18(17)14-29)27-30(21-8-3-2-7-20(21)25)23(15)16-9-11-19(26)12-10-16/h2-3,7-12,15,17-18,23H,4-6,13-14H2,1H3,(H,28,31)/t15-,17?,18?,23+/m0/s1
InChIKeyLAWKAEQITQULEB-GCZNWIFXSA-N
XLogP5.26
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.86
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (3R,4R)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of (3R,4R)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide (CID 69112621) is (3R,4R)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for (3R,4R)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for (3R,4R)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide is C[C@H]1C(C(=O)NN2CC3CCCC3C2)=NN(c2ccccc2Cl)[C@H]1c1ccc(I)cc1.
What is the InChIKey of (3R,4R)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is LAWKAEQITQULEB-GCZNWIFXSA-N. The full InChI is InChI=1S/C24H26ClIN4O/c1-15-22(24(31)28-29-13-17-5-4-6-18(17)14-29)27-30(21-8-3-2-7-20(21)25)23(15)16-9-11-19(26)12-10-16/h2-3,7-12,15,17-18,23H,4-6,13-14H2,1H3,(H,28,31)/t15-,17?,18?,23+/m0/s1.
What are the key properties of (3R,4R)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
(3R,4R)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 548.86 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 69112621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).