2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(1S)-1-(3-pyridin-4-ylphenyl)ethyl]acetamide

C21H23N5O3 — CID 95776501

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(1S)-1-(3-pyridin-4-ylphenyl)ethyl]acetamide
SMILESCc1nn(CC(=O)N(C)[C@@H](C)c2cccc(-c3ccncc3)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H23N5O3/c1-14-21(26(28)29)16(3)25(23-14)13-20(27)24(4)15(2)18-6-5-7-19(12-18)17-8-10-22-11-9-17/h5-12,15H,13H2,1-4H3/t15-/m0/s1
InChIKeyBNNBZFDUSLBAQH-HNNXBMFYSA-N
MW393.45 g/mol
LogP3.69
Rot. Bonds6

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(1S)-1-(3-pyridin-4-ylphenyl)ethyl]acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(1S)-1-(3-pyridin-4-ylphenyl)ethyl]acetamide (PubChem CID 95776501) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(1S)-1-(3-pyridin-4-ylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(1S)-1-(3-pyridin-4-ylphenyl)ethyl]acetamide
PubChem CID95776501
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(1S)-1-(3-pyridin-4-ylphenyl)ethyl]acetamide
SMILESCc1nn(CC(=O)N(C)[C@@H](C)c2cccc(-c3ccncc3)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H23N5O3/c1-14-21(26(28)29)16(3)25(23-14)13-20(27)24(4)15(2)18-6-5-7-19(12-18)17-8-10-22-11-9-17/h5-12,15H,13H2,1-4H3/t15-/m0/s1
InChIKeyBNNBZFDUSLBAQH-HNNXBMFYSA-N
XLogP3.69
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 112548180
[(1R)-1-(3-nitrophenyl)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852093
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,1-diphenylpropan-2-yl)acetamide
CID 134054935
[(1R)-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869238
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 841675
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide
CID 79382443
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N,N-bis(thiophen-2-ylmethyl)acetamide
CID 31838096
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide
CID 41436730
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide
CID 17429042
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide
CID 51202421
methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetate
CID 78877767
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3-diphenylpropyl)acetamide
CID 2563974

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(1S)-1-(3-pyridin-4-ylphenyl)ethyl]acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(1S)-1-(3-pyridin-4-ylphenyl)ethyl]acetamide (CID 95776501) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(1S)-1-(3-pyridin-4-ylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(1S)-1-(3-pyridin-4-ylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(1S)-1-(3-pyridin-4-ylphenyl)ethyl]acetamide is Cc1nn(CC(=O)N(C)[C@@H](C)c2cccc(-c3ccncc3)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(1S)-1-(3-pyridin-4-ylphenyl)ethyl]acetamide?
The InChIKey is BNNBZFDUSLBAQH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-14-21(26(28)29)16(3)25(23-14)13-20(27)24(4)15(2)18-6-5-7-19(12-18)17-8-10-22-11-9-17/h5-12,15H,13H2,1-4H3/t15-/m0/s1.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(1S)-1-(3-pyridin-4-ylphenyl)ethyl]acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(1S)-1-(3-pyridin-4-ylphenyl)ethyl]acetamide has a molecular weight of 393.45 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(1S)-1-(3-pyridin-4-ylphenyl)ethyl]acetamide is sourced from PubChem (CID 95776501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).