CID 87724889

C22H16AsClFN4O3 — CID 87724889

IUPAC—
SMILESCCOC(=O)c1cnn2c(-c3cccc([As]C(=O)Nc4ccc(F)c(Cl)c4)c3)ccnc12
InChIInChI=1S/C22H16AsClFN4O3/c1-2-32-21(30)16-12-27-29-19(8-9-26-20(16)29)13-4-3-5-14(10-13)23-22(31)28-15-6-7-18(25)17(24)11-15/h3-12H,2H2,1H3,(H,28,31)
InChIKeyIXDHDOGMJWXMFF-UHFFFAOYSA-N
MW513.77 g/mol
LogP3.93
Rot. Bonds6

About CID 87724889

CID 87724889 (PubChem CID 87724889) has the molecular formula C22H16AsClFN4O3 and a molecular weight of 513.77 g/mol.

Molecular Properties

Compound NameCID 87724889
PubChem CID87724889
Molecular FormulaC22H16AsClFN4O3
Molecular Weight513.77 g/mol
Exact Mass513.01
IUPAC Name—
SMILESCCOC(=O)c1cnn2c(-c3cccc([As]C(=O)Nc4ccc(F)c(Cl)c4)c3)ccnc12
InChIInChI=1S/C22H16AsClFN4O3/c1-2-32-21(30)16-12-27-29-19(8-9-26-20(16)29)13-4-3-5-14(10-13)23-22(31)28-15-6-7-18(25)17(24)11-15/h3-12H,2H2,1H3,(H,28,31)
InChIKeyIXDHDOGMJWXMFF-UHFFFAOYSA-N
XLogP3.93
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.77
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 19279789
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CID 19474427
ethyl 7-[3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19416569
ethyl 7-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
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ethyl 7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 12766264
ethyl 7-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19563727
ethyl 7-[3-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19265319
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Frequently Asked Questions

What is the IUPAC name of CID 87724889?
The IUPAC name of CID 87724889 (CID 87724889) is not available.
What is the SMILES notation for CID 87724889?
The canonical SMILES for CID 87724889 is CCOC(=O)c1cnn2c(-c3cccc([As]C(=O)Nc4ccc(F)c(Cl)c4)c3)ccnc12.
What is the InChIKey of CID 87724889?
The InChIKey is IXDHDOGMJWXMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16AsClFN4O3/c1-2-32-21(30)16-12-27-29-19(8-9-26-20(16)29)13-4-3-5-14(10-13)23-22(31)28-15-6-7-18(25)17(24)11-15/h3-12H,2H2,1H3,(H,28,31).
What are the key properties of CID 87724889?
CID 87724889 has a molecular weight of 513.77 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87724889 is sourced from PubChem (CID 87724889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).