(3aS,4'S,5'S,6aS)-1',3'-dimethyl-4',5'-diphenylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[c]pyrazole-4,2'-imidazolidine]

C22H26N4 — CID 101074179

IUPAC(3aS,4'S,5'S,6aS)-1',3'-dimethyl-4',5'-diphenylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[c]pyrazole-4,2'-imidazolidine]
SMILESCN1[C@@H](c2ccccc2)[C@H](c2ccccc2)N(C)C12CC[C@@H]1N=NC[C@@H]12
InChIInChI=1S/C22H26N4/c1-25-20(16-9-5-3-6-10-16)21(17-11-7-4-8-12-17)26(2)22(25)14-13-19-18(22)15-23-24-19/h3-12,18-21H,13-15H2,1-2H3/t18-,19-,20-,21-/m0/s1
InChIKeyZTBZYKDYNXHQES-TUFLPTIASA-N
MW346.48 g/mol
LogP4.29
Rot. Bonds2

About (3aS,4'S,5'S,6aS)-1',3'-dimethyl-4',5'-diphenylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[c]pyrazole-4,2'-imidazolidine]

(3aS,4'S,5'S,6aS)-1',3'-dimethyl-4',5'-diphenylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[c]pyrazole-4,2'-imidazolidine] (PubChem CID 101074179) has the molecular formula C22H26N4 and a molecular weight of 346.48 g/mol. Its IUPAC name is (3aS,4'S,5'S,6aS)-1',3'-dimethyl-4',5'-diphenylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[c]pyrazole-4,2'-imidazolidine].

Molecular Properties

Compound Name(3aS,4'S,5'S,6aS)-1',3'-dimethyl-4',5'-diphenylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[c]pyrazole-4,2'-imidazolidine]
PubChem CID101074179
Molecular FormulaC22H26N4
Molecular Weight346.48 g/mol
Exact Mass346.22
IUPAC Name(3aS,4'S,5'S,6aS)-1',3'-dimethyl-4',5'-diphenylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[c]pyrazole-4,2'-imidazolidine]
SMILESCN1[C@@H](c2ccccc2)[C@H](c2ccccc2)N(C)C12CC[C@@H]1N=NC[C@@H]12
InChIInChI=1S/C22H26N4/c1-25-20(16-9-5-3-6-10-16)21(17-11-7-4-8-12-17)26(2)22(25)14-13-19-18(22)15-23-24-19/h3-12,18-21H,13-15H2,1-2H3/t18-,19-,20-,21-/m0/s1
InChIKeyZTBZYKDYNXHQES-TUFLPTIASA-N
XLogP4.29
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,4'S,5'S,6aS)-1',3'-dimethyl-4',5'-diphenylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[c]pyrazole-4,2'-imidazolidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4'S,5'S,6aS)-1',3'-dimethyl-4',5'-diphenylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[c]pyrazole-4,2'-imidazolidine]?
The IUPAC name of (3aS,4'S,5'S,6aS)-1',3'-dimethyl-4',5'-diphenylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[c]pyrazole-4,2'-imidazolidine] (CID 101074179) is (3aS,4'S,5'S,6aS)-1',3'-dimethyl-4',5'-diphenylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[c]pyrazole-4,2'-imidazolidine].
What is the SMILES notation for (3aS,4'S,5'S,6aS)-1',3'-dimethyl-4',5'-diphenylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[c]pyrazole-4,2'-imidazolidine]?
The canonical SMILES for (3aS,4'S,5'S,6aS)-1',3'-dimethyl-4',5'-diphenylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[c]pyrazole-4,2'-imidazolidine] is CN1[C@@H](c2ccccc2)[C@H](c2ccccc2)N(C)C12CC[C@@H]1N=NC[C@@H]12.
What is the InChIKey of (3aS,4'S,5'S,6aS)-1',3'-dimethyl-4',5'-diphenylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[c]pyrazole-4,2'-imidazolidine]?
The InChIKey is ZTBZYKDYNXHQES-TUFLPTIASA-N. The full InChI is InChI=1S/C22H26N4/c1-25-20(16-9-5-3-6-10-16)21(17-11-7-4-8-12-17)26(2)22(25)14-13-19-18(22)15-23-24-19/h3-12,18-21H,13-15H2,1-2H3/t18-,19-,20-,21-/m0/s1.
What are the key properties of (3aS,4'S,5'S,6aS)-1',3'-dimethyl-4',5'-diphenylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[c]pyrazole-4,2'-imidazolidine]?
(3aS,4'S,5'S,6aS)-1',3'-dimethyl-4',5'-diphenylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[c]pyrazole-4,2'-imidazolidine] has a molecular weight of 346.48 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4'S,5'S,6aS)-1',3'-dimethyl-4',5'-diphenylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[c]pyrazole-4,2'-imidazolidine] is sourced from PubChem (CID 101074179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).