[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone

C18H20ClN5O — CID 120657951

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone
SMILESO=C(c1nc(C2CC2)n(-c2ccccc2Cl)n1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C18H20ClN5O/c19-14-3-1-2-4-15(14)24-17(11-5-6-11)21-16(22-24)18(25)23-9-12-7-20-8-13(12)10-23/h1-4,11-13,20H,5-10H2/t12-,13+
InChIKeyTYEJWUKYHYXASV-BETUJISGSA-N
MW357.85 g/mol
LogP2.09
Rot. Bonds3

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone (PubChem CID 120657951) has the molecular formula C18H20ClN5O and a molecular weight of 357.85 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone
PubChem CID120657951
Molecular FormulaC18H20ClN5O
Molecular Weight357.85 g/mol
Exact Mass357.14
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone
SMILESO=C(c1nc(C2CC2)n(-c2ccccc2Cl)n1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C18H20ClN5O/c19-14-3-1-2-4-15(14)24-17(11-5-6-11)21-16(22-24)18(25)23-9-12-7-20-8-13(12)10-23/h1-4,11-13,20H,5-10H2/t12-,13+
InChIKeyTYEJWUKYHYXASV-BETUJISGSA-N
XLogP2.09
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone with MolForge

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Related Compounds

[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 110911052
[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119564007
(3-aminopiperidin-1-yl)-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119381785
[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(4-methylsulfanylpiperidin-1-yl)methanone
CID 136557467
1-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257385
[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571479
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 120807364
1-(2-chlorophenyl)-5-cyclopropyl-N-(3-methylpiperidin-4-yl)-1,2,4-triazole-3-carboxamide
CID 120556967
1-(2-chlorophenyl)-5-cyclopropyl-N-[2-(ethylamino)ethyl]-1,2,4-triazole-3-carboxamide
CID 119509497
1-(2-chlorophenyl)-5-cyclopropyl-N-(2-piperidin-3-ylethyl)-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119559444
(3R)-4-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]morpholine-3-carboxylic acid
CID 125133516
2-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid
CID 119198680

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone (CID 120657951) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone is O=C(c1nc(C2CC2)n(-c2ccccc2Cl)n1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone?
The InChIKey is TYEJWUKYHYXASV-BETUJISGSA-N. The full InChI is InChI=1S/C18H20ClN5O/c19-14-3-1-2-4-15(14)24-17(11-5-6-11)21-16(22-24)18(25)23-9-12-7-20-8-13(12)10-23/h1-4,11-13,20H,5-10H2/t12-,13+.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone has a molecular weight of 357.85 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 120657951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).