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

C17H13FIN3 — CID 4642019

IUPAC1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFc1ccc(-n2nc(-c3cccc(I)c3)c3c2NCC3)cc1
InChIInChI=1S/C17H13FIN3/c18-12-4-6-14(7-5-12)22-17-15(8-9-20-17)16(21-22)11-2-1-3-13(19)10-11/h1-7,10,20H,8-9H2
InChIKeyYGYVSBLTXXXPRA-UHFFFAOYSA-N
MW405.21 g/mol
LogP4.25
Rot. Bonds2

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

1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 4642019) has the molecular formula C17H13FIN3 and a molecular weight of 405.21 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID4642019
Molecular FormulaC17H13FIN3
Molecular Weight405.21 g/mol
Exact Mass405.01
IUPAC Name1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFc1ccc(-n2nc(-c3cccc(I)c3)c3c2NCC3)cc1
InChIInChI=1S/C17H13FIN3/c18-12-4-6-14(7-5-12)22-17-15(8-9-20-17)16(21-22)11-2-1-3-13(19)10-11/h1-7,10,20H,8-9H2
InChIKeyYGYVSBLTXXXPRA-UHFFFAOYSA-N
XLogP4.25
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.21
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3977097
3-(3-fluorophenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3574802
3-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3933009
3-[1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-3-yl]-N,N-dimethylaniline
CID 3915467
4-[3-(3-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid
CID 3965962
3-(3-fluorophenyl)-1-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5042281
3-(3-bromophenyl)-1-(4-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4216565
1-(4-chlorophenyl)-3-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3303940
1-(4-fluorophenyl)-3-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5123957
1,3-bis(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4539869
1-(4-iodophenyl)-3-pyridin-4-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5198325
1-(4-fluorophenyl)-3-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4270840

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 4642019) is 1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is Fc1ccc(-n2nc(-c3cccc(I)c3)c3c2NCC3)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is YGYVSBLTXXXPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FIN3/c18-12-4-6-14(7-5-12)22-17-15(8-9-20-17)16(21-22)11-2-1-3-13(19)10-11/h1-7,10,20H,8-9H2.
What are the key properties of 1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 405.21 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 4642019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).