3-(2-chloro-4-fluorophenyl)-1-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

C18H15ClFN3 — CID 4268497

IUPAC3-(2-chloro-4-fluorophenyl)-1-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCc1cccc(-n2nc(-c3ccc(F)cc3Cl)c3c2NCC3)c1
InChIInChI=1S/C18H15ClFN3/c1-11-3-2-4-13(9-11)23-18-15(7-8-21-18)17(22-23)14-6-5-12(20)10-16(14)19/h2-6,9-10,21H,7-8H2,1H3
InChIKeySZNNCXZVEXWGOR-UHFFFAOYSA-N
MW327.79 g/mol
LogP4.61
Rot. Bonds2

About 3-(2-chloro-4-fluorophenyl)-1-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

3-(2-chloro-4-fluorophenyl)-1-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 4268497) has the molecular formula C18H15ClFN3 and a molecular weight of 327.79 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-1-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenyl)-1-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID4268497
Molecular FormulaC18H15ClFN3
Molecular Weight327.79 g/mol
Exact Mass327.09
IUPAC Name3-(2-chloro-4-fluorophenyl)-1-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCc1cccc(-n2nc(-c3ccc(F)cc3Cl)c3c2NCC3)c1
InChIInChI=1S/C18H15ClFN3/c1-11-3-2-4-13(9-11)23-18-15(7-8-21-18)17(22-23)14-6-5-12(20)10-16(14)19/h2-6,9-10,21H,7-8H2,1H3
InChIKeySZNNCXZVEXWGOR-UHFFFAOYSA-N
XLogP4.61
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromophenyl)-3-(2-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5027276
3-(3-fluorophenyl)-1-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5042281
3-(2-fluorophenyl)-1-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3989298
3-(2-chloro-4-fluorophenyl)-1-(4-ethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3895581
3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3949469
1,3-bis(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4539869
3-(3-chlorophenyl)-1-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4263144
3-(2-chloro-4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4315412
3-(2-chloro-4-fluorophenyl)-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3933270
1-(3,4-dichlorophenyl)-3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3663958
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4040442
3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3993872

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenyl)-1-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 3-(2-chloro-4-fluorophenyl)-1-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 4268497) is 3-(2-chloro-4-fluorophenyl)-1-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-1-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-1-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is Cc1cccc(-n2nc(-c3ccc(F)cc3Cl)c3c2NCC3)c1.
What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-1-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is SZNNCXZVEXWGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3/c1-11-3-2-4-13(9-11)23-18-15(7-8-21-18)17(22-23)14-6-5-12(20)10-16(14)19/h2-6,9-10,21H,7-8H2,1H3.
What are the key properties of 3-(2-chloro-4-fluorophenyl)-1-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
3-(2-chloro-4-fluorophenyl)-1-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 327.79 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenyl)-1-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 4268497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).