[5-(3-chloro-5-fluorophenyl)-1-(6-chloro-3-pyridinyl)pyrazol-3-yl]-imidazol-1-ylmethanone

C18H10Cl2FN5O — CID 141365463

IUPAC[5-(3-chloro-5-fluorophenyl)-1-(6-chloro-3-pyridinyl)pyrazol-3-yl]-imidazol-1-ylmethanone
SMILESO=C(c1cc(-c2cc(F)cc(Cl)c2)n(-c2ccc(Cl)nc2)n1)n1ccnc1
InChIInChI=1S/C18H10Cl2FN5O/c19-12-5-11(6-13(21)7-12)16-8-15(18(27)25-4-3-22-10-25)24-26(16)14-1-2-17(20)23-9-14/h1-10H
InChIKeyXTFXCGDINGCMNB-UHFFFAOYSA-N
MW402.22 g/mol
LogP4.27
Rot. Bonds3

About [5-(3-chloro-5-fluorophenyl)-1-(6-chloro-3-pyridinyl)pyrazol-3-yl]-imidazol-1-ylmethanone

[5-(3-chloro-5-fluorophenyl)-1-(6-chloro-3-pyridinyl)pyrazol-3-yl]-imidazol-1-ylmethanone (PubChem CID 141365463) has the molecular formula C18H10Cl2FN5O and a molecular weight of 402.22 g/mol. Its IUPAC name is [5-(3-chloro-5-fluorophenyl)-1-(6-chloro-3-pyridinyl)pyrazol-3-yl]-imidazol-1-ylmethanone.

Molecular Properties

Compound Name[5-(3-chloro-5-fluorophenyl)-1-(6-chloro-3-pyridinyl)pyrazol-3-yl]-imidazol-1-ylmethanone
PubChem CID141365463
Molecular FormulaC18H10Cl2FN5O
Molecular Weight402.22 g/mol
Exact Mass401.02
IUPAC Name[5-(3-chloro-5-fluorophenyl)-1-(6-chloro-3-pyridinyl)pyrazol-3-yl]-imidazol-1-ylmethanone
SMILESO=C(c1cc(-c2cc(F)cc(Cl)c2)n(-c2ccc(Cl)nc2)n1)n1ccnc1
InChIInChI=1S/C18H10Cl2FN5O/c19-12-5-11(6-13(21)7-12)16-8-15(18(27)25-4-3-22-10-25)24-26(16)14-1-2-17(20)23-9-14/h1-10H
InChIKeyXTFXCGDINGCMNB-UHFFFAOYSA-N
XLogP4.27
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.22
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(3-chloro-5-fluorophenyl)-1-(6-chloro-3-pyridinyl)pyrazol-3-yl]-imidazol-1-ylmethanone?
The IUPAC name of [5-(3-chloro-5-fluorophenyl)-1-(6-chloro-3-pyridinyl)pyrazol-3-yl]-imidazol-1-ylmethanone (CID 141365463) is [5-(3-chloro-5-fluorophenyl)-1-(6-chloro-3-pyridinyl)pyrazol-3-yl]-imidazol-1-ylmethanone.
What is the SMILES notation for [5-(3-chloro-5-fluorophenyl)-1-(6-chloro-3-pyridinyl)pyrazol-3-yl]-imidazol-1-ylmethanone?
The canonical SMILES for [5-(3-chloro-5-fluorophenyl)-1-(6-chloro-3-pyridinyl)pyrazol-3-yl]-imidazol-1-ylmethanone is O=C(c1cc(-c2cc(F)cc(Cl)c2)n(-c2ccc(Cl)nc2)n1)n1ccnc1.
What is the InChIKey of [5-(3-chloro-5-fluorophenyl)-1-(6-chloro-3-pyridinyl)pyrazol-3-yl]-imidazol-1-ylmethanone?
The InChIKey is XTFXCGDINGCMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2FN5O/c19-12-5-11(6-13(21)7-12)16-8-15(18(27)25-4-3-22-10-25)24-26(16)14-1-2-17(20)23-9-14/h1-10H.
What are the key properties of [5-(3-chloro-5-fluorophenyl)-1-(6-chloro-3-pyridinyl)pyrazol-3-yl]-imidazol-1-ylmethanone?
[5-(3-chloro-5-fluorophenyl)-1-(6-chloro-3-pyridinyl)pyrazol-3-yl]-imidazol-1-ylmethanone has a molecular weight of 402.22 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chloro-5-fluorophenyl)-1-(6-chloro-3-pyridinyl)pyrazol-3-yl]-imidazol-1-ylmethanone is sourced from PubChem (CID 141365463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).