N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide

C21H27BrN4O — CID 123132625

IUPACN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(Br)cc2)cc1C(=O)NCC1CCCN2CCCCC12
InChIInChI=1S/C21H27BrN4O/c1-25-20(13-18(24-25)15-7-9-17(22)10-8-15)21(27)23-14-16-5-4-12-26-11-3-2-6-19(16)26/h7-10,13,16,19H,2-6,11-12,14H2,1H3,(H,23,27)
InChIKeyBWVRGYZEWUOEER-UHFFFAOYSA-N
MW431.38 g/mol
LogP3.84
Rot. Bonds4

About N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide

N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide (PubChem CID 123132625) has the molecular formula C21H27BrN4O and a molecular weight of 431.38 g/mol. Its IUPAC name is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide
PubChem CID123132625
Molecular FormulaC21H27BrN4O
Molecular Weight431.38 g/mol
Exact Mass430.14
IUPAC NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(Br)cc2)cc1C(=O)NCC1CCCN2CCCCC12
InChIInChI=1S/C21H27BrN4O/c1-25-20(13-18(24-25)15-7-9-17(22)10-8-15)21(27)23-14-16-5-4-12-26-11-3-2-6-19(16)26/h7-10,13,16,19H,2-6,11-12,14H2,1H3,(H,23,27)
InChIKeyBWVRGYZEWUOEER-UHFFFAOYSA-N
XLogP3.84
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide (CID 123132625) is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide is Cn1nc(-c2ccc(Br)cc2)cc1C(=O)NCC1CCCN2CCCCC12.
What is the InChIKey of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is BWVRGYZEWUOEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4O/c1-25-20(13-18(24-25)15-7-9-17(22)10-8-15)21(27)23-14-16-5-4-12-26-11-3-2-6-19(16)26/h7-10,13,16,19H,2-6,11-12,14H2,1H3,(H,23,27).
What are the key properties of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide?
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 431.38 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 123132625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).