4-[3-(2,3-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile

C18H12Cl2N4 — CID 5110008

IUPAC4-[3-(2,3-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nc(-c3cccc(Cl)c3Cl)c3c2NCC3)cc1
InChIInChI=1S/C18H12Cl2N4/c19-15-3-1-2-13(16(15)20)17-14-8-9-22-18(14)24(23-17)12-6-4-11(10-21)5-7-12/h1-7,22H,8-9H2
InChIKeyOOLVRMSVNZLUCW-UHFFFAOYSA-N
MW355.23 g/mol
LogP4.69
Rot. Bonds2

About 4-[3-(2,3-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile

4-[3-(2,3-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile (PubChem CID 5110008) has the molecular formula C18H12Cl2N4 and a molecular weight of 355.23 g/mol. Its IUPAC name is 4-[3-(2,3-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2,3-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
PubChem CID5110008
Molecular FormulaC18H12Cl2N4
Molecular Weight355.23 g/mol
Exact Mass354.04
IUPAC Name4-[3-(2,3-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nc(-c3cccc(Cl)c3Cl)c3c2NCC3)cc1
InChIInChI=1S/C18H12Cl2N4/c19-15-3-1-2-13(16(15)20)17-14-8-9-22-18(14)24(23-17)12-6-4-11(10-21)5-7-12/h1-7,22H,8-9H2
InChIKeyOOLVRMSVNZLUCW-UHFFFAOYSA-N
XLogP4.69
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(2-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
CID 3971026
4-[3-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
CID 3942063
3-(2,3-dichlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3989605
3-(2,3-dichlorophenyl)-1-(4-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4290785
1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4006662
4-[3-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile
CID 3994172
3-(2-bromophenyl)-1-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4666311
1-(2-bromophenyl)-3-(2,3-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4040441
3-(2-fluorophenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3251433
3-(2-bromophenyl)-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3427853
1-(3,4-dichlorophenyl)-3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3663958
3-(2-chloro-4-fluorophenyl)-1-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4268497

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(2,3-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile (CID 5110008) is 4-[3-(2,3-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(2,3-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(2,3-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile is N#Cc1ccc(-n2nc(-c3cccc(Cl)c3Cl)c3c2NCC3)cc1.
What is the InChIKey of 4-[3-(2,3-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile?
The InChIKey is OOLVRMSVNZLUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4/c19-15-3-1-2-13(16(15)20)17-14-8-9-22-18(14)24(23-17)12-6-4-11(10-21)5-7-12/h1-7,22H,8-9H2.
What are the key properties of 4-[3-(2,3-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile?
4-[3-(2,3-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile has a molecular weight of 355.23 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 5110008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).