CID 174141523

C19H17BClF4N3O6 — CID 174141523

IUPAC—
SMILES[B]C(O)(O)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(C(O)(O)CC(C)(C)O)c1C(F)(F)F
InChIInChI=1S/C19H17BClF4N3O6/c1-16(2,29)7-17(30,31)28-15(19(23,24)25)8(6-26-28)14-12(18(20,32)33)13(27-34-14)11-9(21)4-3-5-10(11)22/h3-6,29-33H,7H2,1-2H3
InChIKeyBPOSBPQYLYBQMT-UHFFFAOYSA-N
MW505.62 g/mol
LogP2.04
Rot. Bonds6

About CID 174141523

CID 174141523 (PubChem CID 174141523) has the molecular formula C19H17BClF4N3O6 and a molecular weight of 505.62 g/mol.

Molecular Properties

Compound NameCID 174141523
PubChem CID174141523
Molecular FormulaC19H17BClF4N3O6
Molecular Weight505.62 g/mol
Exact Mass505.08
IUPAC Name—
SMILES[B]C(O)(O)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(C(O)(O)CC(C)(C)O)c1C(F)(F)F
InChIInChI=1S/C19H17BClF4N3O6/c1-16(2,29)7-17(30,31)28-15(19(23,24)25)8(6-26-28)14-12(18(20,32)33)13(27-34-14)11-9(21)4-3-5-10(11)22/h3-6,29-33H,7H2,1-2H3
InChIKeyBPOSBPQYLYBQMT-UHFFFAOYSA-N
XLogP2.04
TPSA145.00 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 52.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
CID 152642068
[3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]methanetriol
CID 169239043
[3-(2-chloro-6-fluorophenyl)-5-[1-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-propan-2-yloxymethanediol
CID 169239013
2-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-1-ol
CID 166464412
(2R)-1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 154695840
1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 142541253
3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid
CID 123211367
3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioic S-acid
CID 88850164
methyl 3-(2-chloro-6-fluorophenyl)-5-[1-[3-(4-chlorophenyl)-4-methoxycarbonyl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate
CID 86668513
O-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate
CID 123150787
propan-2-yl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate
CID 88853267
S-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate;2,3,3,4-tetramethylpentane
CID 171556579

Frequently Asked Questions

What is the IUPAC name of CID 174141523?
The IUPAC name of CID 174141523 (CID 174141523) is not available.
What is the SMILES notation for CID 174141523?
The canonical SMILES for CID 174141523 is [B]C(O)(O)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(C(O)(O)CC(C)(C)O)c1C(F)(F)F.
What is the InChIKey of CID 174141523?
The InChIKey is BPOSBPQYLYBQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BClF4N3O6/c1-16(2,29)7-17(30,31)28-15(19(23,24)25)8(6-26-28)14-12(18(20,32)33)13(27-34-14)11-9(21)4-3-5-10(11)22/h3-6,29-33H,7H2,1-2H3.
What are the key properties of CID 174141523?
CID 174141523 has a molecular weight of 505.62 g/mol, XLogP of 2.04, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174141523 is sourced from PubChem (CID 174141523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).