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

C18H13ClN4 — CID 3942063

IUPAC4-[3-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2NCC3)cc1
InChIInChI=1S/C18H13ClN4/c19-14-5-3-13(4-6-14)17-16-9-10-21-18(16)23(22-17)15-7-1-12(11-20)2-8-15/h1-8,21H,9-10H2
InChIKeyKDINDPPTYFGDEQ-UHFFFAOYSA-N
MW320.78 g/mol
LogP4.03
Rot. Bonds2

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

4-[3-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile (PubChem CID 3942063) has the molecular formula C18H13ClN4 and a molecular weight of 320.78 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
PubChem CID3942063
Molecular FormulaC18H13ClN4
Molecular Weight320.78 g/mol
Exact Mass320.08
IUPAC Name4-[3-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2NCC3)cc1
InChIInChI=1S/C18H13ClN4/c19-14-5-3-13(4-6-14)17-16-9-10-21-18(16)23(22-17)15-7-1-12(11-20)2-8-15/h1-8,21H,9-10H2
InChIKeyKDINDPPTYFGDEQ-UHFFFAOYSA-N
XLogP4.03
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-3-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3303940
1-(4-chlorophenyl)-3-(4-phenylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3887534
4-[3-(2,3-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
CID 5110008
1-(4-chlorophenyl)-3-pyridin-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4590575
4-[3-(2-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
CID 3971026
1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4006662
3-(2-bromophenyl)-1-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4666311
1-(3,4-dichlorophenyl)-3-(4-phenylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3596369
3-(4-bromophenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3995050
1-(4-iodophenyl)-3-pyridin-4-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5198325
4-[1-(3,4-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-3-yl]-N,N-dimethylaniline
CID 4264880
1-(4-chlorophenyl)-3-propyl-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3930780

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile (CID 3942063) is 4-[3-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile is N#Cc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2NCC3)cc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile?
The InChIKey is KDINDPPTYFGDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4/c19-14-5-3-13(4-6-14)17-16-9-10-21-18(16)23(22-17)15-7-1-12(11-20)2-8-15/h1-8,21H,9-10H2.
What are the key properties of 4-[3-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile?
4-[3-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile has a molecular weight of 320.78 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 3942063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).