2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-[(2,4-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetaldehyde

C20H20Cl3F3N4O — CID 87812708

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-[(2,4-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetaldehyde
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C=O)N1CC2CN(Cc3ccc(Cl)cc3Cl)CC2C1
InChIInChI=1S/C20H20Cl3F3N4O/c1-11-18(23)19(20(24,25)26)27-30(11)17(10-31)29-8-13-6-28(7-14(13)9-29)5-12-2-3-15(21)4-16(12)22/h2-4,10,13-14,17H,5-9H2,1H3
InChIKeyAVDFFBIODYPPDG-UHFFFAOYSA-N
MW495.76 g/mol
LogP4.93
Rot. Bonds5

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-[(2,4-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetaldehyde

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-[(2,4-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetaldehyde (PubChem CID 87812708) has the molecular formula C20H20Cl3F3N4O and a molecular weight of 495.76 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-[(2,4-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-[(2,4-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetaldehyde
PubChem CID87812708
Molecular FormulaC20H20Cl3F3N4O
Molecular Weight495.76 g/mol
Exact Mass494.07
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-[(2,4-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetaldehyde
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C=O)N1CC2CN(Cc3ccc(Cl)cc3Cl)CC2C1
InChIInChI=1S/C20H20Cl3F3N4O/c1-11-18(23)19(20(24,25)26)27-30(11)17(10-31)29-8-13-6-28(7-14(13)9-29)5-12-2-3-15(21)4-16(12)22/h2-4,10,13-14,17H,5-9H2,1H3
InChIKeyAVDFFBIODYPPDG-UHFFFAOYSA-N
XLogP4.93
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.76
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetaldehyde
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2-[4-(5-chloro-4-methoxy-2-pyridinyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
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CID 60917507
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2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(7H-purin-6-yl)piperazin-1-yl]acetaldehyde
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1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone
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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

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-[(2,4-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetaldehyde?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-[(2,4-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetaldehyde (CID 87812708) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-[(2,4-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetaldehyde.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-[(2,4-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetaldehyde?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-[(2,4-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetaldehyde is Cc1c(Cl)c(C(F)(F)F)nn1C(C=O)N1CC2CN(Cc3ccc(Cl)cc3Cl)CC2C1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-[(2,4-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetaldehyde?
The InChIKey is AVDFFBIODYPPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl3F3N4O/c1-11-18(23)19(20(24,25)26)27-30(11)17(10-31)29-8-13-6-28(7-14(13)9-29)5-12-2-3-15(21)4-16(12)22/h2-4,10,13-14,17H,5-9H2,1H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-[(2,4-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetaldehyde?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-[(2,4-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetaldehyde has a molecular weight of 495.76 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-[(2,4-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetaldehyde is sourced from PubChem (CID 87812708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).