CID 87795914

C19H19AsFN5O2 — CID 87795914

IUPAC—
SMILESCCCc1c([As])ncnc1C(C(=O)OCC)c1ccnn1-c1ncccc1F
InChIInChI=1S/C19H19AsFN5O2/c1-3-6-12-16(23-11-24-17(12)20)15(19(27)28-4-2)14-8-10-25-26(14)18-13(21)7-5-9-22-18/h5,7-11,15H,3-4,6H2,1-2H3
InChIKeyCQKZQNNAMWOOGQ-UHFFFAOYSA-N
MW443.31 g/mol
LogP1.64
Rot. Bonds7

About CID 87795914

CID 87795914 (PubChem CID 87795914) has the molecular formula C19H19AsFN5O2 and a molecular weight of 443.31 g/mol.

Molecular Properties

Compound NameCID 87795914
PubChem CID87795914
Molecular FormulaC19H19AsFN5O2
Molecular Weight443.31 g/mol
Exact Mass443.07
IUPAC Name—
SMILESCCCc1c([As])ncnc1C(C(=O)OCC)c1ccnn1-c1ncccc1F
InChIInChI=1S/C19H19AsFN5O2/c1-3-6-12-16(23-11-24-17(12)20)15(19(27)28-4-2)14-8-10-25-26(14)18-13(21)7-5-9-22-18/h5,7-11,15H,3-4,6H2,1-2H3
InChIKeyCQKZQNNAMWOOGQ-UHFFFAOYSA-N
XLogP1.64
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Piperidinyl triazole derivative 3
CID 54597250
Piperidinyl triazole derivative 2
CID 68212658
ethyl (2R)-2-methyl-2-[6-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate
CID 49855246
Ethyl 2-(2-amino[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-phenylpropanoate
CID 5182613
Ethyl 3-(2-chloro-6-fluorophenyl)-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 4400062
Ethyl 3-phenyl-2-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)propanoate
CID 66963820
Tert-butyl 4-[7-(1-ethoxy-2-methyl-1-oxo-3-phenylpropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carboxylate
CID 66963944
Ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-pyridin-3-ylpropanoate
CID 66964159
ethyl (2R)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 66964295
Ethyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 66964510
Ethyl 2-[3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
CID 87217189
Ethyl 3-phenyl-2-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylpropanoate
CID 4678558

Frequently Asked Questions

What is the IUPAC name of CID 87795914?
The IUPAC name of CID 87795914 (CID 87795914) is not available.
What is the SMILES notation for CID 87795914?
The canonical SMILES for CID 87795914 is CCCc1c([As])ncnc1C(C(=O)OCC)c1ccnn1-c1ncccc1F.
What is the InChIKey of CID 87795914?
The InChIKey is CQKZQNNAMWOOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19AsFN5O2/c1-3-6-12-16(23-11-24-17(12)20)15(19(27)28-4-2)14-8-10-25-26(14)18-13(21)7-5-9-22-18/h5,7-11,15H,3-4,6H2,1-2H3.
What are the key properties of CID 87795914?
CID 87795914 has a molecular weight of 443.31 g/mol, XLogP of 1.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87795914 is sourced from PubChem (CID 87795914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).