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

C21H24ClN3 — CID 3964111

IUPAC3-(1-adamantyl)-1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESClc1ccccc1-n1nc(C23CC4CC(CC(C4)C2)C3)c2c1NCC2
InChIInChI=1S/C21H24ClN3/c22-17-3-1-2-4-18(17)25-20-16(5-6-23-20)19(24-25)21-10-13-7-14(11-21)9-15(8-13)12-21/h1-4,13-15,23H,5-12H2
InChIKeyOIAYIAOIAIPFSJ-UHFFFAOYSA-N
MW353.90 g/mol
LogP4.96
Rot. Bonds2

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

3-(1-adamantyl)-1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 3964111) has the molecular formula C21H24ClN3 and a molecular weight of 353.90 g/mol. Its IUPAC name is 3-(1-adamantyl)-1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name3-(1-adamantyl)-1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID3964111
Molecular FormulaC21H24ClN3
Molecular Weight353.90 g/mol
Exact Mass353.17
IUPAC Name3-(1-adamantyl)-1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESClc1ccccc1-n1nc(C23CC4CC(CC(C4)C2)C3)c2c1NCC2
InChIInChI=1S/C21H24ClN3/c22-17-3-1-2-4-18(17)25-20-16(5-6-23-20)19(24-25)21-10-13-7-14(11-21)9-15(8-13)12-21/h1-4,13-15,23H,5-12H2
InChIKeyOIAYIAOIAIPFSJ-UHFFFAOYSA-N
XLogP4.96
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.90
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
CID 3520112
3-(1-adamantyl)-1-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3951683
3-(1-adamantyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5037742
3-benzyl-1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3934438
1-(2-chlorophenyl)-3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5030723
3-(3-bromophenyl)-1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4255056
3-(1-adamantyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3499527
3-(1-adamantyl)-1-(4-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4045417
4-[1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-3-yl]-N,N-dimethylaniline
CID 3892368
1-(2-chlorophenyl)-3-(1-ethylpiperidin-3-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3658037
3-benzhydryl-1-(2,3-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3322892
1-(2-chlorophenyl)-3-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5032182

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 3-(1-adamantyl)-1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 3964111) is 3-(1-adamantyl)-1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 3-(1-adamantyl)-1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 3-(1-adamantyl)-1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is Clc1ccccc1-n1nc(C23CC4CC(CC(C4)C2)C3)c2c1NCC2.
What is the InChIKey of 3-(1-adamantyl)-1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is OIAYIAOIAIPFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3/c22-17-3-1-2-4-18(17)25-20-16(5-6-23-20)19(24-25)21-10-13-7-14(11-21)9-15(8-13)12-21/h1-4,13-15,23H,5-12H2.
What are the key properties of 3-(1-adamantyl)-1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
3-(1-adamantyl)-1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 353.90 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 3964111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).