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

C21H23F2N3 — CID 3951683

IUPAC3-(1-adamantyl)-1-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFc1ccc(-n2nc(C34CC5CC(CC(C5)C3)C4)c3c2NCC3)c(F)c1
InChIInChI=1S/C21H23F2N3/c22-15-1-2-18(17(23)8-15)26-20-16(3-4-24-20)19(25-26)21-9-12-5-13(10-21)7-14(6-12)11-21/h1-2,8,12-14,24H,3-7,9-11H2
InChIKeyJUMKMHRZZQFBJS-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.59
Rot. Bonds2

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

3-(1-adamantyl)-1-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 3951683) has the molecular formula C21H23F2N3 and a molecular weight of 355.43 g/mol. Its IUPAC name is 3-(1-adamantyl)-1-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name3-(1-adamantyl)-1-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID3951683
Molecular FormulaC21H23F2N3
Molecular Weight355.43 g/mol
Exact Mass355.19
IUPAC Name3-(1-adamantyl)-1-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFc1ccc(-n2nc(C34CC5CC(CC(C5)C3)C4)c3c2NCC3)c(F)c1
InChIInChI=1S/C21H23F2N3/c22-15-1-2-18(17(23)8-15)26-20-16(3-4-24-20)19(25-26)21-9-12-5-13(10-21)7-14(6-12)11-21/h1-2,8,12-14,24H,3-7,9-11H2
InChIKeyJUMKMHRZZQFBJS-UHFFFAOYSA-N
XLogP4.59
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-adamantyl)-1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3964111
2-[3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
CID 3520112
3-(1-adamantyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5037742
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
1-(2,4-difluorophenyl)-3-(2,3-dimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4596054
3-(4-chlorophenyl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5131542
3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4043851
3-(2,4-difluorophenyl)-1-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4235305
3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3949469
1-(2,4-difluorophenyl)-3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 82586496
1-(2,4-difluorophenyl)-3-(2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4042026

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-1-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 3-(1-adamantyl)-1-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 3951683) is 3-(1-adamantyl)-1-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 3-(1-adamantyl)-1-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 3-(1-adamantyl)-1-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is Fc1ccc(-n2nc(C34CC5CC(CC(C5)C3)C4)c3c2NCC3)c(F)c1.
What is the InChIKey of 3-(1-adamantyl)-1-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is JUMKMHRZZQFBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3/c22-15-1-2-18(17(23)8-15)26-20-16(3-4-24-20)19(25-26)21-9-12-5-13(10-21)7-14(6-12)11-21/h1-2,8,12-14,24H,3-7,9-11H2.
What are the key properties of 3-(1-adamantyl)-1-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
3-(1-adamantyl)-1-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 355.43 g/mol, XLogP of 4.59, 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-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 3951683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).