2-[1-(difluoromethyl)tetrazol-5-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole

C8H9F2N7 — CID 161458624

IUPAC2-[1-(difluoromethyl)tetrazol-5-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
SMILESCn1c(-c2nnnn2C(F)F)nc2c1CNC2
InChIInChI=1S/C8H9F2N7/c1-16-5-3-11-2-4(5)12-6(16)7-13-14-15-17(7)8(9)10/h8,11H,2-3H2,1H3
InChIKeyMLKBAQBZSBBNPS-UHFFFAOYSA-N
MW241.20 g/mol
LogP0.07
Rot. Bonds2

About 2-[1-(difluoromethyl)tetrazol-5-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole

2-[1-(difluoromethyl)tetrazol-5-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole (PubChem CID 161458624) has the molecular formula C8H9F2N7 and a molecular weight of 241.20 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)tetrazol-5-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole.

Molecular Properties

Compound Name2-[1-(difluoromethyl)tetrazol-5-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
PubChem CID161458624
Molecular FormulaC8H9F2N7
Molecular Weight241.20 g/mol
Exact Mass241.09
IUPAC Name2-[1-(difluoromethyl)tetrazol-5-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
SMILESCn1c(-c2nnnn2C(F)F)nc2c1CNC2
InChIInChI=1S/C8H9F2N7/c1-16-5-3-11-2-4(5)12-6(16)7-13-14-15-17(7)8(9)10/h8,11H,2-3H2,1H3
InChIKeyMLKBAQBZSBBNPS-UHFFFAOYSA-N
XLogP0.07
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-Methyl-2-(trifluoromethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole
CID 57931332
3,5-Dimethyl-2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole
CID 70875703
5-Hydroxy-3-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613863
2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
CID 118614077
3-(Difluoromethyl)-2-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118614083
3-(Difluoromethyl)-2-[1-(difluoromethyl)tetrazol-5-yl]-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118614084
3-(Difluoromethyl)-5-hydroxy-2-(2-methyltetrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118614091
2-[4-(Difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118614094
5-Hydroxy-3-methyl-2-[5-(trifluoromethyl)tetrazol-2-yl]-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118614104
3-Ethyl-5-hydroxy-2-[5-(trifluoromethyl)tetrazol-2-yl]-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118614106
2-[1-(Difluoromethyl)-1,2,4-triazol-3-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118614134
2-[2-(Difluoromethyl)-1,2,4-triazol-3-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118614141

Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethyl)tetrazol-5-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole?
The IUPAC name of 2-[1-(difluoromethyl)tetrazol-5-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole (CID 161458624) is 2-[1-(difluoromethyl)tetrazol-5-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole.
What is the SMILES notation for 2-[1-(difluoromethyl)tetrazol-5-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole?
The canonical SMILES for 2-[1-(difluoromethyl)tetrazol-5-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole is Cn1c(-c2nnnn2C(F)F)nc2c1CNC2.
What is the InChIKey of 2-[1-(difluoromethyl)tetrazol-5-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole?
The InChIKey is MLKBAQBZSBBNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N7/c1-16-5-3-11-2-4(5)12-6(16)7-13-14-15-17(7)8(9)10/h8,11H,2-3H2,1H3.
What are the key properties of 2-[1-(difluoromethyl)tetrazol-5-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole?
2-[1-(difluoromethyl)tetrazol-5-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole has a molecular weight of 241.20 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethyl)tetrazol-5-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole is sourced from PubChem (CID 161458624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).