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

C18H13BrN4 — CID 3971026

IUPAC4-[3-(2-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nc(-c3ccccc3Br)c3c2NCC3)cc1
InChIInChI=1S/C18H13BrN4/c19-16-4-2-1-3-14(16)17-15-9-10-21-18(15)23(22-17)13-7-5-12(11-20)6-8-13/h1-8,21H,9-10H2
InChIKeyMLAANBGXRWZXBA-UHFFFAOYSA-N
MW365.23 g/mol
LogP4.14
Rot. Bonds2

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

4-[3-(2-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile (PubChem CID 3971026) has the molecular formula C18H13BrN4 and a molecular weight of 365.23 g/mol. Its IUPAC name is 4-[3-(2-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
PubChem CID3971026
Molecular FormulaC18H13BrN4
Molecular Weight365.23 g/mol
Exact Mass364.03
IUPAC Name4-[3-(2-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nc(-c3ccccc3Br)c3c2NCC3)cc1
InChIInChI=1S/C18H13BrN4/c19-16-4-2-1-3-14(16)17-15-9-10-21-18(15)23(22-17)13-7-5-12(11-20)6-8-13/h1-8,21H,9-10H2
InChIKeyMLAANBGXRWZXBA-UHFFFAOYSA-N
XLogP4.14
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
4-[3-(2,3-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
CID 5110008
3-(2-bromophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3935089
4-[3-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
CID 3942063
3-(2-fluorophenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3251433
3-(2-bromophenyl)-1-(2,5-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4312427
3-(2-bromophenyl)-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4296912
3-(2-bromophenyl)-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3427853
1-(3-bromophenyl)-3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3890230
4-[3-(1-benzofuran-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile
CID 3581463
1-(2-bromophenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3664992

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(2-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile (CID 3971026) is 4-[3-(2-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(2-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(2-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile is N#Cc1ccc(-n2nc(-c3ccccc3Br)c3c2NCC3)cc1.
What is the InChIKey of 4-[3-(2-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile?
The InChIKey is MLAANBGXRWZXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4/c19-16-4-2-1-3-14(16)17-15-9-10-21-18(15)23(22-17)13-7-5-12(11-20)6-8-13/h1-8,21H,9-10H2.
What are the key properties of 4-[3-(2-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile?
4-[3-(2-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile has a molecular weight of 365.23 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 3971026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).