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

C22H24N4 — CID 3520112

IUPAC2-[3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccccc1-n1nc(C23CC4CC(CC(C4)C2)C3)c2c1NCC2
InChIInChI=1S/C22H24N4/c23-13-17-3-1-2-4-19(17)26-21-18(5-6-24-21)20(25-26)22-10-14-7-15(11-22)9-16(8-14)12-22/h1-4,14-16,24H,5-12H2
InChIKeySGGNAKHOYFVZFO-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.18
Rot. Bonds2

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

2-[3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile (PubChem CID 3520112) has the molecular formula C22H24N4 and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-[3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
PubChem CID3520112
Molecular FormulaC22H24N4
Molecular Weight344.46 g/mol
Exact Mass344.20
IUPAC Name2-[3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccccc1-n1nc(C23CC4CC(CC(C4)C2)C3)c2c1NCC2
InChIInChI=1S/C22H24N4/c23-13-17-3-1-2-4-19(17)26-21-18(5-6-24-21)20(25-26)22-10-14-7-15(11-22)9-16(8-14)12-22/h1-4,14-16,24H,5-12H2
InChIKeySGGNAKHOYFVZFO-UHFFFAOYSA-N
XLogP4.18
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-adamantyl)-1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3964111
3-(1-adamantyl)-1-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3951683
2-[3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile
CID 3920450
3-(1-adamantyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5037742
2-[3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
CID 3939445
3-(1-adamantyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3499527
2-[3-[(2-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile
CID 3971025
2-[3-(3,4,5-trimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
CID 4032875
3-(1-adamantyl)-1-(4-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4045417
2-[3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile
CID 3467835
3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d][1,2]oxazole
CID 3993687
2-[3-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile
CID 3361232

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-[3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile (CID 3520112) is 2-[3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-[3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-[3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile is N#Cc1ccccc1-n1nc(C23CC4CC(CC(C4)C2)C3)c2c1NCC2.
What is the InChIKey of 2-[3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile?
The InChIKey is SGGNAKHOYFVZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4/c23-13-17-3-1-2-4-19(17)26-21-18(5-6-24-21)20(25-26)22-10-14-7-15(11-22)9-16(8-14)12-22/h1-4,14-16,24H,5-12H2.
What are the key properties of 2-[3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile?
2-[3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile has a molecular weight of 344.46 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 3520112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).