N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-nitrophenyl)-1H-pyrazole-5-carboxamide

C20H18BrN5O4 — CID 175861351

IUPACN-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-nitrophenyl)-1H-pyrazole-5-carboxamide
SMILESCNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1cc(-c2ccccc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C20H18BrN5O4/c1-22-19(27)16(10-12-5-4-6-13(21)9-12)23-20(28)17-11-15(24-25-17)14-7-2-3-8-18(14)26(29)30/h2-9,11,16H,10H2,1H3,(H,22,27)(H,23,28)(H,24,25)/t16-/m0/s1
InChIKeyZSJZAKHVTQVSKR-INIZCTEOSA-N
MW472.30 g/mol
LogP2.83
Rot. Bonds7

About N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-nitrophenyl)-1H-pyrazole-5-carboxamide

N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-nitrophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 175861351) has the molecular formula C20H18BrN5O4 and a molecular weight of 472.30 g/mol. Its IUPAC name is N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-nitrophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-nitrophenyl)-1H-pyrazole-5-carboxamide
PubChem CID175861351
Molecular FormulaC20H18BrN5O4
Molecular Weight472.30 g/mol
Exact Mass471.05
IUPAC NameN-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-nitrophenyl)-1H-pyrazole-5-carboxamide
SMILESCNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1cc(-c2ccccc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C20H18BrN5O4/c1-22-19(27)16(10-12-5-4-6-13(21)9-12)23-20(28)17-11-15(24-25-17)14-7-2-3-8-18(14)26(29)30/h2-9,11,16H,10H2,1H3,(H,22,27)(H,23,28)(H,24,25)/t16-/m0/s1
InChIKeyZSJZAKHVTQVSKR-INIZCTEOSA-N
XLogP2.83
TPSA130.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.30
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-methylphenyl)-1H-pyrazole-5-carboxamide
CID 170223677
3-(3-bromophenyl)-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide
CID 170223650
2-methyl-1-[3-(2-nitrophenyl)-1H-pyrazol-5-yl]butan-1-one;propane
CID 145204549
1-benzyl-N-[3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 175398280
N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(3-methylphenyl)methyl]-5-phenylpyrazole-3-carboxamide
CID 175866200
N-[(3-bromophenyl)methyl]-2-(2-nitrophenyl)ethanamine
CID 63063144
N-[(3-bromophenyl)methyl]-3-(3-chlorophenyl)-1H-pyrazole-5-carboxamide
CID 46920544
(2S)-3-(3-bromophenyl)-2-[3-(2-chlorophenyl)pyrazol-1-yl]-N-methylpropanamide
CID 175934427
N-methyl-3-(4-methylphenyl)-2-(2-nitroanilino)propanamide
CID 175081852
(2S)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-3-phenylpropanoic acid
CID 136916526
3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid;ethane
CID 143798874
methyl 3-(3-bromophenyl)-1H-pyrazole-5-carboxylate
CID 45496305

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-nitrophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-nitrophenyl)-1H-pyrazole-5-carboxamide (CID 175861351) is N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-nitrophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-nitrophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-nitrophenyl)-1H-pyrazole-5-carboxamide is CNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1cc(-c2ccccc2[N+](=O)[O-])n[nH]1.
What is the InChIKey of N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-nitrophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is ZSJZAKHVTQVSKR-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18BrN5O4/c1-22-19(27)16(10-12-5-4-6-13(21)9-12)23-20(28)17-11-15(24-25-17)14-7-2-3-8-18(14)26(29)30/h2-9,11,16H,10H2,1H3,(H,22,27)(H,23,28)(H,24,25)/t16-/m0/s1.
What are the key properties of N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-nitrophenyl)-1H-pyrazole-5-carboxamide?
N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-nitrophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 472.30 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-nitrophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 175861351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).