4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]phenol;4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile;molecular hydrogen;hydroiodide

C21H21F3IN5O — CID 156850537

IUPAC4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]phenol;4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile;molecular hydrogen;hydroiodide
SMILESI.N#Cc1ccc2c(c1F)CCC2.[H]/N=C(\c1cnn(C(F)F)c1)c1cc(O)ccc1N.[H][H]
InChIInChI=1S/C11H10F2N4O.C10H8FN.HI.H2/c12-11(13)17-5-6(4-16-17)10(15)8-3-7(18)1-2-9(8)14;11-10-8(6-12)5-4-7-2-1-3-9(7)10;;/h1-5,11,15,18H,14H2;4-5H,1-3H2;2*1H/b15-10+;;;
InChIKeyZFEWEVFYLVGMDX-RJQKUYQSSA-N
MW543.33 g/mol
LogP5.03
Rot. Bonds3

About 4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]phenol;4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile;molecular hydrogen;hydroiodide

4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]phenol;4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile;molecular hydrogen;hydroiodide (PubChem CID 156850537) has the molecular formula C21H21F3IN5O and a molecular weight of 543.33 g/mol. Its IUPAC name is 4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]phenol;4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile;molecular hydrogen;hydroiodide.

Molecular Properties

Compound Name4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]phenol;4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile;molecular hydrogen;hydroiodide
PubChem CID156850537
Molecular FormulaC21H21F3IN5O
Molecular Weight543.33 g/mol
Exact Mass543.07
IUPAC Name4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]phenol;4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile;molecular hydrogen;hydroiodide
SMILESI.N#Cc1ccc2c(c1F)CCC2.[H]/N=C(\c1cnn(C(F)F)c1)c1cc(O)ccc1N.[H][H]
InChIInChI=1S/C11H10F2N4O.C10H8FN.HI.H2/c12-11(13)17-5-6(4-16-17)10(15)8-3-7(18)1-2-9(8)14;11-10-8(6-12)5-4-7-2-1-3-9(7)10;;/h1-5,11,15,18H,14H2;4-5H,1-3H2;2*1H/b15-10+;;;
InChIKeyZFEWEVFYLVGMDX-RJQKUYQSSA-N
XLogP5.03
TPSA111.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.33
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]anilino]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
CID 156850917
2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile
CID 156850621
2,3-dihydro-1H-indene-5-carbonitrile;2-(1,2-oxazole-4-carboximidoyl)benzene-1,4-diamine
CID 156850491
[[2-amino-5-[(3-cyano-2,6-dimethylbenzoyl)amino]phenyl]-[1-(difluoromethyl)pyrazol-4-yl]methylidene]azanium
CID 155575003
2-(2-methoxypyridine-4-carboximidoyl)benzene-1,4-diamine;5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 166551350
4-amino-3-[6-(4-methylpiperazin-1-yl)pyrimidine-4-carboximidoyl]phenol
CID 137229950
2,3-dihydro-1H-indene-5-carbonitrile;2-ethanimidoylbenzene-1,4-diamine
CID 156850812
5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 164566035
5-[2-amino-5-[(3,5-dichloropyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile
CID 164565612
6-[1-(difluoromethyl)pyrazol-4-yl]naphthalen-2-ol
CID 167766852
1-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 117277012
4-[4-amino-3-(pyridine-4-carboximidoyl)phenoxy]pyridine-3-carbonitrile
CID 166551431

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]phenol;4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile;molecular hydrogen;hydroiodide?
The IUPAC name of 4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]phenol;4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile;molecular hydrogen;hydroiodide (CID 156850537) is 4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]phenol;4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile;molecular hydrogen;hydroiodide.
What is the SMILES notation for 4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]phenol;4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile;molecular hydrogen;hydroiodide?
The canonical SMILES for 4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]phenol;4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile;molecular hydrogen;hydroiodide is I.N#Cc1ccc2c(c1F)CCC2.[H]/N=C(\c1cnn(C(F)F)c1)c1cc(O)ccc1N.[H][H].
What is the InChIKey of 4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]phenol;4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile;molecular hydrogen;hydroiodide?
The InChIKey is ZFEWEVFYLVGMDX-RJQKUYQSSA-N. The full InChI is InChI=1S/C11H10F2N4O.C10H8FN.HI.H2/c12-11(13)17-5-6(4-16-17)10(15)8-3-7(18)1-2-9(8)14;11-10-8(6-12)5-4-7-2-1-3-9(7)10;;/h1-5,11,15,18H,14H2;4-5H,1-3H2;2*1H/b15-10+;;;.
What are the key properties of 4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]phenol;4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile;molecular hydrogen;hydroiodide?
4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]phenol;4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile;molecular hydrogen;hydroiodide has a molecular weight of 543.33 g/mol, XLogP of 5.03, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]phenol;4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile;molecular hydrogen;hydroiodide is sourced from PubChem (CID 156850537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).