N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide

C21H27BrN4O — CID 122714860

IUPACN-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(Br)cc2)cc1C(=O)NC[C@@H]1CCCN2CCCCC12
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)/t16-,19?/m0/s1
InChIKeyBWVRGYZEWUOEER-UCFFOFKASA-N
MW431.38 g/mol
LogP3.84
Rot. Bonds4

About N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide

N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide (PubChem CID 122714860) has the molecular formula C21H27BrN4O and a molecular weight of 431.38 g/mol. Its IUPAC name is N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide
PubChem CID122714860
Molecular FormulaC21H27BrN4O
Molecular Weight431.38 g/mol
Exact Mass430.14
IUPAC NameN-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(Br)cc2)cc1C(=O)NC[C@@H]1CCCN2CCCCC12
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)/t16-,19?/m0/s1
InChIKeyBWVRGYZEWUOEER-UCFFOFKASA-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-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide (CID 122714860) is N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide is Cn1nc(-c2ccc(Br)cc2)cc1C(=O)NC[C@@H]1CCCN2CCCCC12.
What is the InChIKey of N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is BWVRGYZEWUOEER-UCFFOFKASA-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)/t16-,19?/m0/s1.
What are the key properties of N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide?
N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-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-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 122714860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).