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

C18H17Cl3N4O3 — CID 166964800

IUPAC3-chloro-1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(C(=O)N2CC3CN(Cc4cc(Cl)ccc4Cl)CC3C2)nc1Cl
InChIInChI=1S/C18H17Cl3N4O3/c19-13-1-2-15(20)10(3-13)4-23-5-11-7-24(8-12(11)6-23)18(28)25-9-14(17(26)27)16(21)22-25/h1-3,9,11-12H,4-8H2,(H,26,27)
InChIKeyILZQNAGKBXOIBI-UHFFFAOYSA-N
MW443.72 g/mol
LogP3.57
Rot. Bonds3

About 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

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 (PubChem CID 166964800) has the molecular formula C18H17Cl3N4O3 and a molecular weight of 443.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-chloro-1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carboxylic acid
PubChem CID166964800
Molecular FormulaC18H17Cl3N4O3
Molecular Weight443.72 g/mol
Exact Mass442.04
IUPAC Name3-chloro-1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(C(=O)N2CC3CN(Cc4cc(Cl)ccc4Cl)CC3C2)nc1Cl
InChIInChI=1S/C18H17Cl3N4O3/c19-13-1-2-15(20)10(3-13)4-23-5-11-7-24(8-12(11)6-23)18(28)25-9-14(17(26)27)16(21)22-25/h1-3,9,11-12H,4-8H2,(H,26,27)
InChIKeyILZQNAGKBXOIBI-UHFFFAOYSA-N
XLogP3.57
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.72
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-(trifluoromethyl)pyrazol-3-yl]ethanone
CID 158792375
1-[(2,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
CID 65317178
[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
[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
(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
[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
[2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone
CID 145315932
N-[(3aS,5R,6R,7aR)-2-[(2,5-dichlorophenyl)methyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172663078
1-[1-[2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone
CID 158998407
2-[[(4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 128967507
1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid
CID 135384839
5-chloro-2-(pyrrolidin-1-ylmethyl)benzoic acid
CID 117220861

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1cn(C(=O)N2CC3CN(Cc4cc(Cl)ccc4Cl)CC3C2)nc1Cl.
What is the InChIKey of 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?
The InChIKey is ILZQNAGKBXOIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3N4O3/c19-13-1-2-15(20)10(3-13)4-23-5-11-7-24(8-12(11)6-23)18(28)25-9-14(17(26)27)16(21)22-25/h1-3,9,11-12H,4-8H2,(H,26,27).
What are the key properties of 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?
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 has a molecular weight of 443.72 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166964800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).