N-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide

C19H21ClFN5O2 — CID 142483068

IUPACN-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CC3CN(Cc4cc(F)cc(Cl)c4)CC3C2)n1
InChIInChI=1S/C19H21ClFN5O2/c1-12(27)22-18-2-3-26(23-18)19(28)25-10-14-8-24(9-15(14)11-25)7-13-4-16(20)6-17(21)5-13/h2-6,14-15H,7-11H2,1H3,(H,22,23,27)
InChIKeyRLNWXYRBIOKSNB-UHFFFAOYSA-N
MW405.86 g/mol
LogP2.67
Rot. Bonds3

About N-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide

N-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide (PubChem CID 142483068) has the molecular formula C19H21ClFN5O2 and a molecular weight of 405.86 g/mol. Its IUPAC name is N-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide
PubChem CID142483068
Molecular FormulaC19H21ClFN5O2
Molecular Weight405.86 g/mol
Exact Mass405.14
IUPAC NameN-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CC3CN(Cc4cc(F)cc(Cl)c4)CC3C2)n1
InChIInChI=1S/C19H21ClFN5O2/c1-12(27)22-18-2-3-26(23-18)19(28)25-10-14-8-24(9-15(14)11-25)7-13-4-16(20)6-17(21)5-13/h2-6,14-15H,7-11H2,1H3,(H,22,23,27)
InChIKeyRLNWXYRBIOKSNB-UHFFFAOYSA-N
XLogP2.67
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide
CID 142483104
N-[1-[2-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide
CID 142483019
4-[[5-(3-acetamidopyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-(trifluoromethyl)benzamide
CID 142482977
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
N-[1-[1-[[3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane
CID 145315733
N-methyl-1-[2-[(4-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide
CID 158685975
N-[1-[4-[[4-chloro-2-(diethylamino)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 145315568
N-[1-[4-[(4-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 135332264
[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-[1-[2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide;N-[1-[2-[(3,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide
CID 145315961
1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid
CID 135384092
1-[(3aS,6aR)-5-(3-chloro-5-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 138563093

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide?
The IUPAC name of N-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide (CID 142483068) is N-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for N-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide?
The canonical SMILES for N-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide is CC(=O)Nc1ccn(C(=O)N2CC3CN(Cc4cc(F)cc(Cl)c4)CC3C2)n1.
What is the InChIKey of N-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide?
The InChIKey is RLNWXYRBIOKSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN5O2/c1-12(27)22-18-2-3-26(23-18)19(28)25-10-14-8-24(9-15(14)11-25)7-13-4-16(20)6-17(21)5-13/h2-6,14-15H,7-11H2,1H3,(H,22,23,27).
What are the key properties of N-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide?
N-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide has a molecular weight of 405.86 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 142483068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).