(2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-(1-ethyl-5-methylpyrazol-3-yl)propanamide

C18H20BrN5O2 — CID 100830119

IUPAC(2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-(1-ethyl-5-methylpyrazol-3-yl)propanamide
SMILESCCn1nc(NC(=O)[C@H](C)Oc2nn(-c3ccccc3)cc2Br)cc1C
InChIInChI=1S/C18H20BrN5O2/c1-4-23-12(2)10-16(21-23)20-17(25)13(3)26-18-15(19)11-24(22-18)14-8-6-5-7-9-14/h5-11,13H,4H2,1-3H3,(H,20,21,25)/t13-/m0/s1
InChIKeyOQLAVSSFKWYWTN-ZDUSSCGKSA-N
MW418.30 g/mol
LogP3.57
Rot. Bonds6

About (2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-(1-ethyl-5-methylpyrazol-3-yl)propanamide

(2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-(1-ethyl-5-methylpyrazol-3-yl)propanamide (PubChem CID 100830119) has the molecular formula C18H20BrN5O2 and a molecular weight of 418.30 g/mol. Its IUPAC name is (2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-(1-ethyl-5-methylpyrazol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-(1-ethyl-5-methylpyrazol-3-yl)propanamide
PubChem CID100830119
Molecular FormulaC18H20BrN5O2
Molecular Weight418.30 g/mol
Exact Mass417.08
IUPAC Name(2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-(1-ethyl-5-methylpyrazol-3-yl)propanamide
SMILESCCn1nc(NC(=O)[C@H](C)Oc2nn(-c3ccccc3)cc2Br)cc1C
InChIInChI=1S/C18H20BrN5O2/c1-4-23-12(2)10-16(21-23)20-17(25)13(3)26-18-15(19)11-24(22-18)14-8-6-5-7-9-14/h5-11,13H,4H2,1-3H3,(H,20,21,25)/t13-/m0/s1
InChIKeyOQLAVSSFKWYWTN-ZDUSSCGKSA-N
XLogP3.57
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-(1-ethyl-5-methylpyrazol-3-yl)propanamide
CID 100830118
2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-(1-methylpyrazol-3-yl)propanamide
CID 110210628
(2R)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-(2,5-dimethylpyrazol-3-yl)propanamide
CID 100830106
(2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-(2-methylpropyl)propanamide
CID 100830030
(2R)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-(4-fluorophenyl)propanamide
CID 100830093
(2R)-N-benzyl-2-(4-bromo-1-phenylpyrazol-3-yl)oxypropanamide
CID 100829357
2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-[(1,5-dimethylpyrazol-3-yl)methyl]propanamide
CID 110210634
2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-prop-2-enylpropanamide
CID 110210605
(2R)-2-(4-methyl-1-phenylpyrazol-3-yl)oxy-N-pyridin-2-ylpropanamide
CID 100819781
(2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-[3-(2-fluorophenyl)propyl]propanamide
CID 100830150
1-(4-acetylpiperazin-1-yl)-2-(4-bromo-1-phenylpyrazol-3-yl)oxypropan-1-one
CID 102567239
(2S)-2-(4-chloro-1-phenylpyrazol-3-yl)oxy-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 100829245

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-(1-ethyl-5-methylpyrazol-3-yl)propanamide?
The IUPAC name of (2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-(1-ethyl-5-methylpyrazol-3-yl)propanamide (CID 100830119) is (2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-(1-ethyl-5-methylpyrazol-3-yl)propanamide.
What is the SMILES notation for (2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-(1-ethyl-5-methylpyrazol-3-yl)propanamide?
The canonical SMILES for (2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-(1-ethyl-5-methylpyrazol-3-yl)propanamide is CCn1nc(NC(=O)[C@H](C)Oc2nn(-c3ccccc3)cc2Br)cc1C.
What is the InChIKey of (2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-(1-ethyl-5-methylpyrazol-3-yl)propanamide?
The InChIKey is OQLAVSSFKWYWTN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20BrN5O2/c1-4-23-12(2)10-16(21-23)20-17(25)13(3)26-18-15(19)11-24(22-18)14-8-6-5-7-9-14/h5-11,13H,4H2,1-3H3,(H,20,21,25)/t13-/m0/s1.
What are the key properties of (2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-(1-ethyl-5-methylpyrazol-3-yl)propanamide?
(2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-(1-ethyl-5-methylpyrazol-3-yl)propanamide has a molecular weight of 418.30 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-(1-ethyl-5-methylpyrazol-3-yl)propanamide is sourced from PubChem (CID 100830119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).