(3-chloro-1-ethylpyrazol-4-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol

C16H15ClFIN4O — CID 164718846

IUPAC(3-chloro-1-ethylpyrazol-4-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol
SMILESCCn1cc(C(O)c2cc(C)nn2-c2ccc(F)cc2I)c(Cl)n1
InChIInChI=1S/C16H15ClFIN4O/c1-3-22-8-11(16(17)21-22)15(24)14-6-9(2)20-23(14)13-5-4-10(18)7-12(13)19/h4-8,15,24H,3H2,1-2H3
InChIKeyUCKPHIKZHWNIJI-UHFFFAOYSA-N
MW460.68 g/mol
LogP3.88
Rot. Bonds4

About (3-chloro-1-ethylpyrazol-4-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol

(3-chloro-1-ethylpyrazol-4-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol (PubChem CID 164718846) has the molecular formula C16H15ClFIN4O and a molecular weight of 460.68 g/mol. Its IUPAC name is (3-chloro-1-ethylpyrazol-4-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol.

Molecular Properties

Compound Name(3-chloro-1-ethylpyrazol-4-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol
PubChem CID164718846
Molecular FormulaC16H15ClFIN4O
Molecular Weight460.68 g/mol
Exact Mass460.00
IUPAC Name(3-chloro-1-ethylpyrazol-4-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol
SMILESCCn1cc(C(O)c2cc(C)nn2-c2ccc(F)cc2I)c(Cl)n1
InChIInChI=1S/C16H15ClFIN4O/c1-3-22-8-11(16(17)21-22)15(24)14-6-9(2)20-23(14)13-5-4-10(18)7-12(13)19/h4-8,15,24H,3H2,1-2H3
InChIKeyUCKPHIKZHWNIJI-UHFFFAOYSA-N
XLogP3.88
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.68
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-ethylpyrazol-4-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol?
The IUPAC name of (3-chloro-1-ethylpyrazol-4-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol (CID 164718846) is (3-chloro-1-ethylpyrazol-4-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol.
What is the SMILES notation for (3-chloro-1-ethylpyrazol-4-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol?
The canonical SMILES for (3-chloro-1-ethylpyrazol-4-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol is CCn1cc(C(O)c2cc(C)nn2-c2ccc(F)cc2I)c(Cl)n1.
What is the InChIKey of (3-chloro-1-ethylpyrazol-4-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol?
The InChIKey is UCKPHIKZHWNIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFIN4O/c1-3-22-8-11(16(17)21-22)15(24)14-6-9(2)20-23(14)13-5-4-10(18)7-12(13)19/h4-8,15,24H,3H2,1-2H3.
What are the key properties of (3-chloro-1-ethylpyrazol-4-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol?
(3-chloro-1-ethylpyrazol-4-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol has a molecular weight of 460.68 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-ethylpyrazol-4-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol is sourced from PubChem (CID 164718846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).