3-(5-bromothiophen-2-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

C16H10BrClF3N3S — CID 4559567

IUPAC3-(5-bromothiophen-2-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFC(F)(F)c1ccc(Cl)c(-n2nc(-c3ccc(Br)s3)c3c2NCC3)c1
InChIInChI=1S/C16H10BrClF3N3S/c17-13-4-3-12(25-13)14-9-5-6-22-15(9)24(23-14)11-7-8(16(19,20)21)1-2-10(11)18/h1-4,7,22H,5-6H2
InChIKeyOTEJKJVHIAYLTO-UHFFFAOYSA-N
MW448.70 g/mol
LogP6.00
Rot. Bonds2

About 3-(5-bromothiophen-2-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

3-(5-bromothiophen-2-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 4559567) has the molecular formula C16H10BrClF3N3S and a molecular weight of 448.70 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID4559567
Molecular FormulaC16H10BrClF3N3S
Molecular Weight448.70 g/mol
Exact Mass446.94
IUPAC Name3-(5-bromothiophen-2-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFC(F)(F)c1ccc(Cl)c(-n2nc(-c3ccc(Br)s3)c3c2NCC3)c1
InChIInChI=1S/C16H10BrClF3N3S/c17-13-4-3-12(25-13)14-9-5-6-22-15(9)24(23-14)11-7-8(16(19,20)21)1-2-10(11)18/h1-4,7,22H,5-6H2
InChIKeyOTEJKJVHIAYLTO-UHFFFAOYSA-N
XLogP6.00
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.70
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4010286
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5104450
1-(2-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4013665
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5097130
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5104445
3-(5-bromothiophen-2-yl)-1-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3694070
3-(5-bromothiophen-2-yl)-1-(4-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4264877
3-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3629641
1-(2,3-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4559253
3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4043851
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4545348
1-(3-chloro-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5022048

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 3-(5-bromothiophen-2-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 4559567) is 3-(5-bromothiophen-2-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is FC(F)(F)c1ccc(Cl)c(-n2nc(-c3ccc(Br)s3)c3c2NCC3)c1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is OTEJKJVHIAYLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClF3N3S/c17-13-4-3-12(25-13)14-9-5-6-22-15(9)24(23-14)11-7-8(16(19,20)21)1-2-10(11)18/h1-4,7,22H,5-6H2.
What are the key properties of 3-(5-bromothiophen-2-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
3-(5-bromothiophen-2-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 448.70 g/mol, XLogP of 6.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 4559567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).