3-(3-chloro-5-fluorophenyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole

C18H20ClFN2O2 — CID 155547735

IUPAC3-(3-chloro-5-fluorophenyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole
SMILESCn1nc(-c2cc(F)cc(Cl)c2)cc1C1COC2(CCCCC2)O1
InChIInChI=1S/C18H20ClFN2O2/c1-22-16(17-11-23-18(24-17)5-3-2-4-6-18)10-15(21-22)12-7-13(19)9-14(20)8-12/h7-10,17H,2-6,11H2,1H3
InChIKeyXMMWGJBELILTNI-UHFFFAOYSA-N
MW350.82 g/mol
LogP4.63
Rot. Bonds2

About 3-(3-chloro-5-fluorophenyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole

3-(3-chloro-5-fluorophenyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole (PubChem CID 155547735) has the molecular formula C18H20ClFN2O2 and a molecular weight of 350.82 g/mol. Its IUPAC name is 3-(3-chloro-5-fluorophenyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole.

Molecular Properties

Compound Name3-(3-chloro-5-fluorophenyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole
PubChem CID155547735
Molecular FormulaC18H20ClFN2O2
Molecular Weight350.82 g/mol
Exact Mass350.12
IUPAC Name3-(3-chloro-5-fluorophenyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole
SMILESCn1nc(-c2cc(F)cc(Cl)c2)cc1C1COC2(CCCCC2)O1
InChIInChI=1S/C18H20ClFN2O2/c1-22-16(17-11-23-18(24-17)5-3-2-4-6-18)10-15(21-22)12-7-13(19)9-14(20)8-12/h7-10,17H,2-6,11H2,1H3
InChIKeyXMMWGJBELILTNI-UHFFFAOYSA-N
XLogP4.63
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.82
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-fluorophenyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole?
The IUPAC name of 3-(3-chloro-5-fluorophenyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole (CID 155547735) is 3-(3-chloro-5-fluorophenyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole.
What is the SMILES notation for 3-(3-chloro-5-fluorophenyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole?
The canonical SMILES for 3-(3-chloro-5-fluorophenyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole is Cn1nc(-c2cc(F)cc(Cl)c2)cc1C1COC2(CCCCC2)O1.
What is the InChIKey of 3-(3-chloro-5-fluorophenyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole?
The InChIKey is XMMWGJBELILTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O2/c1-22-16(17-11-23-18(24-17)5-3-2-4-6-18)10-15(21-22)12-7-13(19)9-14(20)8-12/h7-10,17H,2-6,11H2,1H3.
What are the key properties of 3-(3-chloro-5-fluorophenyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole?
3-(3-chloro-5-fluorophenyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole has a molecular weight of 350.82 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-fluorophenyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole is sourced from PubChem (CID 155547735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).