4-bromo-N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

C21H29BrN4O2 — CID 56564776

IUPAC4-bromo-N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC1CN(Cc2ccc(CNC(=O)c3n[nH]c(C(C)C)c3Br)cc2)CC(C)O1
InChIInChI=1S/C21H29BrN4O2/c1-13(2)19-18(22)20(25-24-19)21(27)23-9-16-5-7-17(8-6-16)12-26-10-14(3)28-15(4)11-26/h5-8,13-15H,9-12H2,1-4H3,(H,23,27)(H,24,25)
InChIKeyVPGKXIKCHIYWTQ-UHFFFAOYSA-N
MW449.39 g/mol
LogP3.83
Rot. Bonds6

About 4-bromo-N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

4-bromo-N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56564776) has the molecular formula C21H29BrN4O2 and a molecular weight of 449.39 g/mol. Its IUPAC name is 4-bromo-N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID56564776
Molecular FormulaC21H29BrN4O2
Molecular Weight449.39 g/mol
Exact Mass448.15
IUPAC Name4-bromo-N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC1CN(Cc2ccc(CNC(=O)c3n[nH]c(C(C)C)c3Br)cc2)CC(C)O1
InChIInChI=1S/C21H29BrN4O2/c1-13(2)19-18(22)20(25-24-19)21(27)23-9-16-5-7-17(8-6-16)12-26-10-14(3)28-15(4)11-26/h5-8,13-15H,9-12H2,1-4H3,(H,23,27)(H,24,25)
InChIKeyVPGKXIKCHIYWTQ-UHFFFAOYSA-N
XLogP3.83
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56565345
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 60508500
4-bromo-N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56564930
3-amino-N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]pyrazine-2-carboxamide
CID 51940382
5-bromo-N-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]pyridine-3-carboxamide
CID 51940397
4-bromo-N-[(4-methylsulfonylphenyl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56567227
4-bromo-5-propan-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxamide
CID 56560135
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4-propan-2-yloxybenzamide
CID 46449419
4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56567426
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2,4,5-trimethylfuran-3-carboxamide
CID 46417237
4-bromo-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56560231
N-[(1-benzylpiperidin-3-yl)methyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56562636

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56564776) is 4-bromo-N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is CC1CN(Cc2ccc(CNC(=O)c3n[nH]c(C(C)C)c3Br)cc2)CC(C)O1.
What is the InChIKey of 4-bromo-N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is VPGKXIKCHIYWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN4O2/c1-13(2)19-18(22)20(25-24-19)21(27)23-9-16-5-7-17(8-6-16)12-26-10-14(3)28-15(4)11-26/h5-8,13-15H,9-12H2,1-4H3,(H,23,27)(H,24,25).
What are the key properties of 4-bromo-N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
4-bromo-N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 449.39 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56564776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).