2-[1-(difluoromethyl)-2,3-dihydrotetrazol-5-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole

C9H13F2N7O — CID 118614235

IUPAC2-[1-(difluoromethyl)-2,3-dihydrotetrazol-5-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole
SMILESCCn1c(C2=NNNN2C(F)F)nc2c1CN(O)C2
InChIInChI=1S/C9H13F2N7O/c1-2-17-6-4-16(19)3-5(6)12-7(17)8-13-14-15-18(8)9(10)11/h9,14-15,19H,2-4H2,1H3
InChIKeyWUGHOJXRGYFXJN-UHFFFAOYSA-N
MW273.25 g/mol
LogP-0.18
Rot. Bonds3

About 2-[1-(difluoromethyl)-2,3-dihydrotetrazol-5-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole

2-[1-(difluoromethyl)-2,3-dihydrotetrazol-5-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole (PubChem CID 118614235) has the molecular formula C9H13F2N7O and a molecular weight of 273.25 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)-2,3-dihydrotetrazol-5-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole.

Molecular Properties

Compound Name2-[1-(difluoromethyl)-2,3-dihydrotetrazol-5-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole
PubChem CID118614235
Molecular FormulaC9H13F2N7O
Molecular Weight273.25 g/mol
Exact Mass273.11
IUPAC Name2-[1-(difluoromethyl)-2,3-dihydrotetrazol-5-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole
SMILESCCn1c(C2=NNNN2C(F)F)nc2c1CN(O)C2
InChIInChI=1S/C9H13F2N7O/c1-2-17-6-4-16(19)3-5(6)12-7(17)8-13-14-15-18(8)9(10)11/h9,14-15,19H,2-4H2,1H3
InChIKeyWUGHOJXRGYFXJN-UHFFFAOYSA-N
XLogP-0.18
TPSA80.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-2-(trifluoromethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole
CID 57931332
3-Methyl-5-propan-2-yl-2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole
CID 57931370
3,5-Dimethyl-2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole
CID 70875703
5-Hydroxy-3-methyl-2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613806
5-Hydroxy-3-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613863
5-Hydroxy-2-methyl-3-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613867
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethyl)-2,3-dihydrotetrazol-5-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole?
The IUPAC name of 2-[1-(difluoromethyl)-2,3-dihydrotetrazol-5-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole (CID 118614235) is 2-[1-(difluoromethyl)-2,3-dihydrotetrazol-5-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole.
What is the SMILES notation for 2-[1-(difluoromethyl)-2,3-dihydrotetrazol-5-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole?
The canonical SMILES for 2-[1-(difluoromethyl)-2,3-dihydrotetrazol-5-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole is CCn1c(C2=NNNN2C(F)F)nc2c1CN(O)C2.
What is the InChIKey of 2-[1-(difluoromethyl)-2,3-dihydrotetrazol-5-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole?
The InChIKey is WUGHOJXRGYFXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N7O/c1-2-17-6-4-16(19)3-5(6)12-7(17)8-13-14-15-18(8)9(10)11/h9,14-15,19H,2-4H2,1H3.
What are the key properties of 2-[1-(difluoromethyl)-2,3-dihydrotetrazol-5-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole?
2-[1-(difluoromethyl)-2,3-dihydrotetrazol-5-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole has a molecular weight of 273.25 g/mol, XLogP of -0.18, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethyl)-2,3-dihydrotetrazol-5-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole is sourced from PubChem (CID 118614235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).