(2S)-2-(3-bromophenyl)-N-[(1-methylpyrazol-4-yl)methyl]morpholine-4-carboxamide

C16H19BrN4O2 — CID 52516717

IUPAC(2S)-2-(3-bromophenyl)-N-[(1-methylpyrazol-4-yl)methyl]morpholine-4-carboxamide
SMILESCn1cc(CNC(=O)N2CCO[C@@H](c3cccc(Br)c3)C2)cn1
InChIInChI=1S/C16H19BrN4O2/c1-20-10-12(9-19-20)8-18-16(22)21-5-6-23-15(11-21)13-3-2-4-14(17)7-13/h2-4,7,9-10,15H,5-6,8,11H2,1H3,(H,18,22)/t15-/m1/s1
InChIKeyTUWUTRQRPOKWBU-OAHLLOKOSA-N
MW379.26 g/mol
LogP2.47
Rot. Bonds3

About (2S)-2-(3-bromophenyl)-N-[(1-methylpyrazol-4-yl)methyl]morpholine-4-carboxamide

(2S)-2-(3-bromophenyl)-N-[(1-methylpyrazol-4-yl)methyl]morpholine-4-carboxamide (PubChem CID 52516717) has the molecular formula C16H19BrN4O2 and a molecular weight of 379.26 g/mol. Its IUPAC name is (2S)-2-(3-bromophenyl)-N-[(1-methylpyrazol-4-yl)methyl]morpholine-4-carboxamide.

Molecular Properties

Compound Name(2S)-2-(3-bromophenyl)-N-[(1-methylpyrazol-4-yl)methyl]morpholine-4-carboxamide
PubChem CID52516717
Molecular FormulaC16H19BrN4O2
Molecular Weight379.26 g/mol
Exact Mass378.07
IUPAC Name(2S)-2-(3-bromophenyl)-N-[(1-methylpyrazol-4-yl)methyl]morpholine-4-carboxamide
SMILESCn1cc(CNC(=O)N2CCO[C@@H](c3cccc(Br)c3)C2)cn1
InChIInChI=1S/C16H19BrN4O2/c1-20-10-12(9-19-20)8-18-16(22)21-5-6-23-15(11-21)13-3-2-4-14(17)7-13/h2-4,7,9-10,15H,5-6,8,11H2,1H3,(H,18,22)/t15-/m1/s1
InChIKeyTUWUTRQRPOKWBU-OAHLLOKOSA-N
XLogP2.47
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromophenyl)-N,N-diethylmorpholine-4-carboxamide
CID 110364441
(2R)-2-(3-fluorophenyl)-N-[(6-methyl-3-pyridinyl)methyl]morpholine-4-carboxamide
CID 95178874
(2R,6R)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-phenylmorpholine-4-carboxamide
CID 95195537
2-(3-bromophenyl)-4-methylmorpholine
CID 82184638
3-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 19292435
[4-(aminomethyl)phenyl]-[2-(3-bromophenyl)morpholin-4-yl]methanone
CID 119308192
[2-(3-bromophenyl)morpholin-4-yl]-(furan-2-yl)methanone
CID 110364402
4-(3-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]piperidine-1-carboxamide
CID 146122949
(2S)-2-amino-1-[(2S)-2-(3-bromophenyl)morpholin-4-yl]-3-methylbutan-1-one
CID 99702196
[2-(3-bromophenyl)morpholin-4-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119308183
2-amino-1-[2-(3-bromophenyl)morpholin-4-yl]pentan-1-one;hydrochloride
CID 86779755
1-[2-(3-bromophenyl)morpholin-4-yl]-2-(2-methoxyethylamino)ethanone
CID 119757105

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-bromophenyl)-N-[(1-methylpyrazol-4-yl)methyl]morpholine-4-carboxamide?
The IUPAC name of (2S)-2-(3-bromophenyl)-N-[(1-methylpyrazol-4-yl)methyl]morpholine-4-carboxamide (CID 52516717) is (2S)-2-(3-bromophenyl)-N-[(1-methylpyrazol-4-yl)methyl]morpholine-4-carboxamide.
What is the SMILES notation for (2S)-2-(3-bromophenyl)-N-[(1-methylpyrazol-4-yl)methyl]morpholine-4-carboxamide?
The canonical SMILES for (2S)-2-(3-bromophenyl)-N-[(1-methylpyrazol-4-yl)methyl]morpholine-4-carboxamide is Cn1cc(CNC(=O)N2CCO[C@@H](c3cccc(Br)c3)C2)cn1.
What is the InChIKey of (2S)-2-(3-bromophenyl)-N-[(1-methylpyrazol-4-yl)methyl]morpholine-4-carboxamide?
The InChIKey is TUWUTRQRPOKWBU-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H19BrN4O2/c1-20-10-12(9-19-20)8-18-16(22)21-5-6-23-15(11-21)13-3-2-4-14(17)7-13/h2-4,7,9-10,15H,5-6,8,11H2,1H3,(H,18,22)/t15-/m1/s1.
What are the key properties of (2S)-2-(3-bromophenyl)-N-[(1-methylpyrazol-4-yl)methyl]morpholine-4-carboxamide?
(2S)-2-(3-bromophenyl)-N-[(1-methylpyrazol-4-yl)methyl]morpholine-4-carboxamide has a molecular weight of 379.26 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-bromophenyl)-N-[(1-methylpyrazol-4-yl)methyl]morpholine-4-carboxamide is sourced from PubChem (CID 52516717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).