3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-[2-(4-chlorophenyl)ethenyl]-1-methylpyrazol-4-yl]methanone

C22H24ClN3O — CID 67363776

IUPAC3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-[2-(4-chlorophenyl)ethenyl]-1-methylpyrazol-4-yl]methanone
SMILESCn1ncc(C(=O)N2CCCC3CCCC=C32)c1C=Cc1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN3O/c1-25-21(13-10-16-8-11-18(23)12-9-16)19(15-24-25)22(27)26-14-4-6-17-5-2-3-7-20(17)26/h7-13,15,17H,2-6,14H2,1H3
InChIKeyUAQIKCVPNHHHNJ-UHFFFAOYSA-N
MW381.91 g/mol
LogP5.16
Rot. Bonds3

About 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-[2-(4-chlorophenyl)ethenyl]-1-methylpyrazol-4-yl]methanone

3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-[2-(4-chlorophenyl)ethenyl]-1-methylpyrazol-4-yl]methanone (PubChem CID 67363776) has the molecular formula C22H24ClN3O and a molecular weight of 381.91 g/mol. Its IUPAC name is 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-[2-(4-chlorophenyl)ethenyl]-1-methylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-[2-(4-chlorophenyl)ethenyl]-1-methylpyrazol-4-yl]methanone
PubChem CID67363776
Molecular FormulaC22H24ClN3O
Molecular Weight381.91 g/mol
Exact Mass381.16
IUPAC Name3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-[2-(4-chlorophenyl)ethenyl]-1-methylpyrazol-4-yl]methanone
SMILESCn1ncc(C(=O)N2CCCC3CCCC=C32)c1C=Cc1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN3O/c1-25-21(13-10-16-8-11-18(23)12-9-16)19(15-24-25)22(27)26-14-4-6-17-5-2-3-7-20(17)26/h7-13,15,17H,2-6,14H2,1H3
InChIKeyUAQIKCVPNHHHNJ-UHFFFAOYSA-N
XLogP5.16
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.91
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-[2-(4-chlorophenyl)ethenyl]-1-methylpyrazol-4-yl]methanone?
The IUPAC name of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-[2-(4-chlorophenyl)ethenyl]-1-methylpyrazol-4-yl]methanone (CID 67363776) is 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-[2-(4-chlorophenyl)ethenyl]-1-methylpyrazol-4-yl]methanone.
What is the SMILES notation for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-[2-(4-chlorophenyl)ethenyl]-1-methylpyrazol-4-yl]methanone?
The canonical SMILES for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-[2-(4-chlorophenyl)ethenyl]-1-methylpyrazol-4-yl]methanone is Cn1ncc(C(=O)N2CCCC3CCCC=C32)c1C=Cc1ccc(Cl)cc1.
What is the InChIKey of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-[2-(4-chlorophenyl)ethenyl]-1-methylpyrazol-4-yl]methanone?
The InChIKey is UAQIKCVPNHHHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O/c1-25-21(13-10-16-8-11-18(23)12-9-16)19(15-24-25)22(27)26-14-4-6-17-5-2-3-7-20(17)26/h7-13,15,17H,2-6,14H2,1H3.
What are the key properties of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-[2-(4-chlorophenyl)ethenyl]-1-methylpyrazol-4-yl]methanone?
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-[2-(4-chlorophenyl)ethenyl]-1-methylpyrazol-4-yl]methanone has a molecular weight of 381.91 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-[2-(4-chlorophenyl)ethenyl]-1-methylpyrazol-4-yl]methanone is sourced from PubChem (CID 67363776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).