[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

C23H22ClN3O3 — CID 3903246

IUPAC[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)nn1-c1ccc(Cl)cc1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C23H22ClN3O3/c24-18-6-8-19(9-7-18)27-21(16-20(25-27)17-4-2-1-3-5-17)22(28)26-12-10-23(11-13-26)29-14-15-30-23/h1-9,16H,10-15H2
InChIKeyZPDGGUNHCCHAQT-UHFFFAOYSA-N
MW423.90 g/mol
LogP4.17
Rot. Bonds3

About [1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 3903246) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID3903246
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Name[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)nn1-c1ccc(Cl)cc1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C23H22ClN3O3/c24-18-6-8-19(9-7-18)27-21(16-20(25-27)17-4-2-1-3-5-17)22(28)26-12-10-23(11-13-26)29-14-15-30-23/h1-9,16H,10-15H2
InChIKeyZPDGGUNHCCHAQT-UHFFFAOYSA-N
XLogP4.17
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of [1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (CID 3903246) is [1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for [1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for [1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is O=C(c1cc(-c2ccccc2)nn1-c1ccc(Cl)cc1)N1CCC2(CC1)OCCO2.
What is the InChIKey of [1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The InChIKey is ZPDGGUNHCCHAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c24-18-6-8-19(9-7-18)27-21(16-20(25-27)17-4-2-1-3-5-17)22(28)26-12-10-23(11-13-26)29-14-15-30-23/h1-9,16H,10-15H2.
What are the key properties of [1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 423.90 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 3903246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).