(2S)-2-(4-bromophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide

C20H20BrN3O2 — CID 8950804

IUPAC(2S)-2-(4-bromophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
SMILESC[C@H](Oc1ccc(Br)cc1)C(=O)N(C)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C20H20BrN3O2/c1-15(26-19-10-8-17(21)9-11-19)20(25)23(2)13-16-12-22-24(14-16)18-6-4-3-5-7-18/h3-12,14-15H,13H2,1-2H3/t15-/m0/s1
InChIKeyLMKOEQPJTNONEG-HNNXBMFYSA-N
MW414.30 g/mol
LogP4.06
Rot. Bonds6

About (2S)-2-(4-bromophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide

(2S)-2-(4-bromophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide (PubChem CID 8950804) has the molecular formula C20H20BrN3O2 and a molecular weight of 414.30 g/mol. Its IUPAC name is (2S)-2-(4-bromophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-bromophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
PubChem CID8950804
Molecular FormulaC20H20BrN3O2
Molecular Weight414.30 g/mol
Exact Mass413.07
IUPAC Name(2S)-2-(4-bromophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
SMILESC[C@H](Oc1ccc(Br)cc1)C(=O)N(C)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C20H20BrN3O2/c1-15(26-19-10-8-17(21)9-11-19)20(25)23(2)13-16-12-22-24(14-16)18-6-4-3-5-7-18/h3-12,14-15H,13H2,1-2H3/t15-/m0/s1
InChIKeyLMKOEQPJTNONEG-HNNXBMFYSA-N
XLogP4.06
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-phenoxypropanamide
CID 86917229
N,2-dimethyl-3-(methylamino)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide;hydrochloride
CID 119694776
1-(4-bromophenyl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]cyclopropane-1-carboxamide
CID 55521841
(2S)-N-benzyl-2-(6-bromonaphthalen-2-yl)oxy-N-methylpropanamide
CID 7786732
2-butylsulfanyl-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 134037922
4-[(4-bromophenoxy)methyl]-1-phenylpyrazole
CID 43090504
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide
CID 122174227
2-(4-fluorophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 8961646
(2S)-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-propoxypropanamide
CID 96577576
2-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 24551539
6-bromo-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-1H-indole-2-carboxamide
CID 55559294
N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 134036770

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide?
The IUPAC name of (2S)-2-(4-bromophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide (CID 8950804) is (2S)-2-(4-bromophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide.
What is the SMILES notation for (2S)-2-(4-bromophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide?
The canonical SMILES for (2S)-2-(4-bromophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide is C[C@H](Oc1ccc(Br)cc1)C(=O)N(C)Cc1cnn(-c2ccccc2)c1.
What is the InChIKey of (2S)-2-(4-bromophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide?
The InChIKey is LMKOEQPJTNONEG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20BrN3O2/c1-15(26-19-10-8-17(21)9-11-19)20(25)23(2)13-16-12-22-24(14-16)18-6-4-3-5-7-18/h3-12,14-15H,13H2,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-2-(4-bromophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide?
(2S)-2-(4-bromophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide has a molecular weight of 414.30 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide is sourced from PubChem (CID 8950804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).