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

C21H24ClN3O — CID 67362412

IUPAC3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(3-chloro-4-methylphenyl)-1-methylpyrazol-4-yl]methanone
SMILESCc1ccc(-c2c(C(=O)N3CCCC4CCCC=C43)cnn2C)cc1Cl
InChIInChI=1S/C21H24ClN3O/c1-14-9-10-16(12-18(14)22)20-17(13-23-24(20)2)21(26)25-11-5-7-15-6-3-4-8-19(15)25/h8-10,12-13,15H,3-7,11H2,1-2H3
InChIKeyVAYONKKUSPCQDS-UHFFFAOYSA-N
MW369.90 g/mol
LogP4.97
Rot. Bonds2

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

3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(3-chloro-4-methylphenyl)-1-methylpyrazol-4-yl]methanone (PubChem CID 67362412) has the molecular formula C21H24ClN3O and a molecular weight of 369.90 g/mol. Its IUPAC name is 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(3-chloro-4-methylphenyl)-1-methylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(3-chloro-4-methylphenyl)-1-methylpyrazol-4-yl]methanone
PubChem CID67362412
Molecular FormulaC21H24ClN3O
Molecular Weight369.90 g/mol
Exact Mass369.16
IUPAC Name3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(3-chloro-4-methylphenyl)-1-methylpyrazol-4-yl]methanone
SMILESCc1ccc(-c2c(C(=O)N3CCCC4CCCC=C43)cnn2C)cc1Cl
InChIInChI=1S/C21H24ClN3O/c1-14-9-10-16(12-18(14)22)20-17(13-23-24(20)2)21(26)25-11-5-7-15-6-3-4-8-19(15)25/h8-10,12-13,15H,3-7,11H2,1-2H3
InChIKeyVAYONKKUSPCQDS-UHFFFAOYSA-N
XLogP4.97
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 54.97
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-(3-chloro-4-methylphenyl)-1-methylpyrazol-4-yl]methanone?
The IUPAC name of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(3-chloro-4-methylphenyl)-1-methylpyrazol-4-yl]methanone (CID 67362412) is 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(3-chloro-4-methylphenyl)-1-methylpyrazol-4-yl]methanone.
What is the SMILES notation for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(3-chloro-4-methylphenyl)-1-methylpyrazol-4-yl]methanone?
The canonical SMILES for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(3-chloro-4-methylphenyl)-1-methylpyrazol-4-yl]methanone is Cc1ccc(-c2c(C(=O)N3CCCC4CCCC=C43)cnn2C)cc1Cl.
What is the InChIKey of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(3-chloro-4-methylphenyl)-1-methylpyrazol-4-yl]methanone?
The InChIKey is VAYONKKUSPCQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O/c1-14-9-10-16(12-18(14)22)20-17(13-23-24(20)2)21(26)25-11-5-7-15-6-3-4-8-19(15)25/h8-10,12-13,15H,3-7,11H2,1-2H3.
What are the key properties of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(3-chloro-4-methylphenyl)-1-methylpyrazol-4-yl]methanone?
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(3-chloro-4-methylphenyl)-1-methylpyrazol-4-yl]methanone has a molecular weight of 369.90 g/mol, XLogP of 4.97, 2 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-(3-chloro-4-methylphenyl)-1-methylpyrazol-4-yl]methanone is sourced from PubChem (CID 67362412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).