[1-(3-chlorophenyl)pyrazol-4-yl]-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)methanone

C19H22ClN3O3 — CID 126775210

IUPAC[1-(3-chlorophenyl)pyrazol-4-yl]-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)methanone
SMILESO=C(c1cnn(-c2cccc(Cl)c2)c1)N1CCOCC2(CCOCC2)C1
InChIInChI=1S/C19H22ClN3O3/c20-16-2-1-3-17(10-16)23-12-15(11-21-23)18(24)22-6-9-26-14-19(13-22)4-7-25-8-5-19/h1-3,10-12H,4-9,13-14H2
InChIKeyMCSIPPXSUMXJHN-UHFFFAOYSA-N
MW375.86 g/mol
LogP2.79
Rot. Bonds2

About [1-(3-chlorophenyl)pyrazol-4-yl]-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)methanone

[1-(3-chlorophenyl)pyrazol-4-yl]-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)methanone (PubChem CID 126775210) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is [1-(3-chlorophenyl)pyrazol-4-yl]-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)methanone.

Molecular Properties

Compound Name[1-(3-chlorophenyl)pyrazol-4-yl]-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)methanone
PubChem CID126775210
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Name[1-(3-chlorophenyl)pyrazol-4-yl]-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)methanone
SMILESO=C(c1cnn(-c2cccc(Cl)c2)c1)N1CCOCC2(CCOCC2)C1
InChIInChI=1S/C19H22ClN3O3/c20-16-2-1-3-17(10-16)23-12-15(11-21-23)18(24)22-6-9-26-14-19(13-22)4-7-25-8-5-19/h1-3,10-12H,4-9,13-14H2
InChIKeyMCSIPPXSUMXJHN-UHFFFAOYSA-N
XLogP2.79
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)pyrazol-4-yl]-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)methanone?
The IUPAC name of [1-(3-chlorophenyl)pyrazol-4-yl]-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)methanone (CID 126775210) is [1-(3-chlorophenyl)pyrazol-4-yl]-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)methanone.
What is the SMILES notation for [1-(3-chlorophenyl)pyrazol-4-yl]-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)methanone?
The canonical SMILES for [1-(3-chlorophenyl)pyrazol-4-yl]-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)methanone is O=C(c1cnn(-c2cccc(Cl)c2)c1)N1CCOCC2(CCOCC2)C1.
What is the InChIKey of [1-(3-chlorophenyl)pyrazol-4-yl]-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)methanone?
The InChIKey is MCSIPPXSUMXJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3/c20-16-2-1-3-17(10-16)23-12-15(11-21-23)18(24)22-6-9-26-14-19(13-22)4-7-25-8-5-19/h1-3,10-12H,4-9,13-14H2.
What are the key properties of [1-(3-chlorophenyl)pyrazol-4-yl]-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)methanone?
[1-(3-chlorophenyl)pyrazol-4-yl]-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)methanone has a molecular weight of 375.86 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)pyrazol-4-yl]-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)methanone is sourced from PubChem (CID 126775210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).