8-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane

C23H24ClN3O2 — CID 34226742

IUPAC8-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESClc1ccc(-c2nn(-c3ccccc3)cc2CN2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C23H24ClN3O2/c24-20-8-6-18(7-9-20)22-19(17-27(25-22)21-4-2-1-3-5-21)16-26-12-10-23(11-13-26)28-14-15-29-23/h1-9,17H,10-16H2
InChIKeyYZANFCNKMNKJBG-UHFFFAOYSA-N
MW409.92 g/mol
LogP4.53
Rot. Bonds4

About 8-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane

8-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 34226742) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 8-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID34226742
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name8-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESClc1ccc(-c2nn(-c3ccccc3)cc2CN2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C23H24ClN3O2/c24-20-8-6-18(7-9-20)22-19(17-27(25-22)21-4-2-1-3-5-21)16-26-12-10-23(11-13-26)28-14-15-29-23/h1-9,17H,10-16H2
InChIKeyYZANFCNKMNKJBG-UHFFFAOYSA-N
XLogP4.53
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane (CID 34226742) is 8-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane is Clc1ccc(-c2nn(-c3ccccc3)cc2CN2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of 8-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is YZANFCNKMNKJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c24-20-8-6-18(7-9-20)22-19(17-27(25-22)21-4-2-1-3-5-21)16-26-12-10-23(11-13-26)28-14-15-29-23/h1-9,17H,10-16H2.
What are the key properties of 8-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane?
8-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 409.92 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 34226742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).