[2-[[4-chloro-2-(diethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone

C22H30ClN5O — CID 145315861

IUPAC[2-[[4-chloro-2-(diethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone
SMILESCCN(CC)c1cc(Cl)ccc1CN1CC2CN(C(=O)n3cc(C)cn3)CC2C1
InChIInChI=1S/C22H30ClN5O/c1-4-26(5-2)21-8-20(23)7-6-17(21)11-25-12-18-14-27(15-19(18)13-25)22(29)28-10-16(3)9-24-28/h6-10,18-19H,4-5,11-15H2,1-3H3
InChIKeyDSRPQTZOXNUAOD-UHFFFAOYSA-N
MW415.97 g/mol
LogP3.72
Rot. Bonds5

About [2-[[4-chloro-2-(diethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone

[2-[[4-chloro-2-(diethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone (PubChem CID 145315861) has the molecular formula C22H30ClN5O and a molecular weight of 415.97 g/mol. Its IUPAC name is [2-[[4-chloro-2-(diethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone.

Molecular Properties

Compound Name[2-[[4-chloro-2-(diethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone
PubChem CID145315861
Molecular FormulaC22H30ClN5O
Molecular Weight415.97 g/mol
Exact Mass415.21
IUPAC Name[2-[[4-chloro-2-(diethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone
SMILESCCN(CC)c1cc(Cl)ccc1CN1CC2CN(C(=O)n3cc(C)cn3)CC2C1
InChIInChI=1S/C22H30ClN5O/c1-4-26(5-2)21-8-20(23)7-6-17(21)11-25-12-18-14-27(15-19(18)13-25)22(29)28-10-16(3)9-24-28/h6-10,18-19H,4-5,11-15H2,1-3H3
InChIKeyDSRPQTZOXNUAOD-UHFFFAOYSA-N
XLogP3.72
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[[4-chloro-2-(diethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone with MolForge

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Related Compounds

[2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone
CID 145315932
[2-[(4-chloro-2-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone
CID 161040237
[2-[(3,4-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone
CID 145315914
(4-chloropyrazol-1-yl)-[2-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 162170136
(4-methylpyrazol-1-yl)-[2-[(2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 157335876
N-[1-[4-[[4-chloro-2-(diethylamino)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 145315568
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone
CID 130187615
N-acetyl-1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methylpyrazole-4-carboxamide
CID 135375736
3-chloro-1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carboxylic acid
CID 166964800
N-methyl-1-[2-[(4-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carboxamide
CID 149217353
N-[1-[2-[(2,3-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide
CID 135375660
[2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone
CID 145315974

Frequently Asked Questions

What is the IUPAC name of [2-[[4-chloro-2-(diethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone?
The IUPAC name of [2-[[4-chloro-2-(diethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone (CID 145315861) is [2-[[4-chloro-2-(diethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone.
What is the SMILES notation for [2-[[4-chloro-2-(diethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone?
The canonical SMILES for [2-[[4-chloro-2-(diethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone is CCN(CC)c1cc(Cl)ccc1CN1CC2CN(C(=O)n3cc(C)cn3)CC2C1.
What is the InChIKey of [2-[[4-chloro-2-(diethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone?
The InChIKey is DSRPQTZOXNUAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O/c1-4-26(5-2)21-8-20(23)7-6-17(21)11-25-12-18-14-27(15-19(18)13-25)22(29)28-10-16(3)9-24-28/h6-10,18-19H,4-5,11-15H2,1-3H3.
What are the key properties of [2-[[4-chloro-2-(diethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone?
[2-[[4-chloro-2-(diethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone has a molecular weight of 415.97 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-chloro-2-(diethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone is sourced from PubChem (CID 145315861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).