[1-(3-chlorophenyl)cyclopropyl] 2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C23H22ClN5O3 — CID 123986415

IUPAC[1-(3-chlorophenyl)cyclopropyl] 2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(OC1(c2cccc(Cl)c2)CC1)N1CC2CN(C(=O)c3ccc4n[nH]nc4c3)CC2C1
InChIInChI=1S/C23H22ClN5O3/c24-18-3-1-2-17(9-18)23(6-7-23)32-22(31)29-12-15-10-28(11-16(15)13-29)21(30)14-4-5-19-20(8-14)26-27-25-19/h1-5,8-9,15-16H,6-7,10-13H2,(H,25,26,27)
InChIKeyYNYFAGSWZRKXKD-UHFFFAOYSA-N
MW451.91 g/mol
LogP3.44
Rot. Bonds3

About [1-(3-chlorophenyl)cyclopropyl] 2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

[1-(3-chlorophenyl)cyclopropyl] 2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 123986415) has the molecular formula C23H22ClN5O3 and a molecular weight of 451.91 g/mol. Its IUPAC name is [1-(3-chlorophenyl)cyclopropyl] 2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[1-(3-chlorophenyl)cyclopropyl] 2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID123986415
Molecular FormulaC23H22ClN5O3
Molecular Weight451.91 g/mol
Exact Mass451.14
IUPAC Name[1-(3-chlorophenyl)cyclopropyl] 2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(OC1(c2cccc(Cl)c2)CC1)N1CC2CN(C(=O)c3ccc4n[nH]nc4c3)CC2C1
InChIInChI=1S/C23H22ClN5O3/c24-18-3-1-2-17(9-18)23(6-7-23)32-22(31)29-12-15-10-28(11-16(15)13-29)21(30)14-4-5-19-20(8-14)26-27-25-19/h1-5,8-9,15-16H,6-7,10-13H2,(H,25,26,27)
InChIKeyYNYFAGSWZRKXKD-UHFFFAOYSA-N
XLogP3.44
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(3-chlorophenyl)cyclopropyl] 2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

[1-(3-chlorophenyl)cyclopropyl] (3aR,6aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155802887
1-[(3aS,6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone
CID 118270794
[(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl (3aR,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155249695
2H-benzotriazol-5-yl-[(1S,2R,6S,7R)-9-(6-chloronaphthalen-2-yl)sulfonyl-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
CID 118111484
[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl] 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate
CID 87068474
(E)-1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(3-chloro-5-methoxyphenyl)prop-2-en-1-one
CID 118270284
3-[(E)-3-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxoprop-1-enyl]-5-chlorobenzonitrile
CID 118270829
[4-(difluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 118270302
[(3aR,6aR)-5-[5-bromo-6-(cyclopropylmethoxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone
CID 118270744
(E)-1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(3-chloro-5-methylsulfonylphenyl)prop-2-en-1-one
CID 118270624
[3-fluoro-5-(trifluoromethyl)phenyl]methyl (3aR,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 118270262
(E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one
CID 118270496

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)cyclopropyl] 2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of [1-(3-chlorophenyl)cyclopropyl] 2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 123986415) is [1-(3-chlorophenyl)cyclopropyl] 2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for [1-(3-chlorophenyl)cyclopropyl] 2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for [1-(3-chlorophenyl)cyclopropyl] 2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is O=C(OC1(c2cccc(Cl)c2)CC1)N1CC2CN(C(=O)c3ccc4n[nH]nc4c3)CC2C1.
What is the InChIKey of [1-(3-chlorophenyl)cyclopropyl] 2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is YNYFAGSWZRKXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3/c24-18-3-1-2-17(9-18)23(6-7-23)32-22(31)29-12-15-10-28(11-16(15)13-29)21(30)14-4-5-19-20(8-14)26-27-25-19/h1-5,8-9,15-16H,6-7,10-13H2,(H,25,26,27).
What are the key properties of [1-(3-chlorophenyl)cyclopropyl] 2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
[1-(3-chlorophenyl)cyclopropyl] 2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 451.91 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)cyclopropyl] 2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 123986415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).