3-(4-nitropyrazol-1-yl)-N-[(2S)-1,1,1-trifluoro-4-phenylbutan-2-yl]propanamide

C16H17F3N4O3 — CID 97260556

IUPAC3-(4-nitropyrazol-1-yl)-N-[(2S)-1,1,1-trifluoro-4-phenylbutan-2-yl]propanamide
SMILESO=C(CCn1cc([N+](=O)[O-])cn1)N[C@@H](CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H17F3N4O3/c17-16(18,19)14(7-6-12-4-2-1-3-5-12)21-15(24)8-9-22-11-13(10-20-22)23(25)26/h1-5,10-11,14H,6-9H2,(H,21,24)/t14-/m0/s1
InChIKeyLJBOVGMUGGHLJC-AWEZNQCLSA-N
MW370.33 g/mol
LogP2.86
Rot. Bonds8

About 3-(4-nitropyrazol-1-yl)-N-[(2S)-1,1,1-trifluoro-4-phenylbutan-2-yl]propanamide

3-(4-nitropyrazol-1-yl)-N-[(2S)-1,1,1-trifluoro-4-phenylbutan-2-yl]propanamide (PubChem CID 97260556) has the molecular formula C16H17F3N4O3 and a molecular weight of 370.33 g/mol. Its IUPAC name is 3-(4-nitropyrazol-1-yl)-N-[(2S)-1,1,1-trifluoro-4-phenylbutan-2-yl]propanamide.

Molecular Properties

Compound Name3-(4-nitropyrazol-1-yl)-N-[(2S)-1,1,1-trifluoro-4-phenylbutan-2-yl]propanamide
PubChem CID97260556
Molecular FormulaC16H17F3N4O3
Molecular Weight370.33 g/mol
Exact Mass370.13
IUPAC Name3-(4-nitropyrazol-1-yl)-N-[(2S)-1,1,1-trifluoro-4-phenylbutan-2-yl]propanamide
SMILESO=C(CCn1cc([N+](=O)[O-])cn1)N[C@@H](CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H17F3N4O3/c17-16(18,19)14(7-6-12-4-2-1-3-5-12)21-15(24)8-9-22-11-13(10-20-22)23(25)26/h1-5,10-11,14H,6-9H2,(H,21,24)/t14-/m0/s1
InChIKeyLJBOVGMUGGHLJC-AWEZNQCLSA-N
XLogP2.86
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
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-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 111451400
N-benzyl-2-(4-nitropyrazol-1-yl)acetamide
CID 2983141
3-(4-nitropyrazol-1-yl)-N-(3-phenylprop-2-enyl)propanamide
CID 154748564
2-(naphthalen-2-ylmethyl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid
CID 119245507
2-[(3-methylphenyl)methyl]-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid
CID 119243383
N-benzyl-3-(4-nitropyrazol-1-yl)-N-propan-2-ylpropanamide
CID 60573937
N-(2-aminoethyl)-3-(4-nitropyrazol-1-yl)-N-(2-phenylethyl)propanamide;hydrochloride
CID 120886967
N-[(1R)-1-(3,5-dimethylphenyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 95316294
2-[benzyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetic acid
CID 119197065
N-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 95307033
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555581
N-(3,5-difluorophenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 60573218

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitropyrazol-1-yl)-N-[(2S)-1,1,1-trifluoro-4-phenylbutan-2-yl]propanamide?
The IUPAC name of 3-(4-nitropyrazol-1-yl)-N-[(2S)-1,1,1-trifluoro-4-phenylbutan-2-yl]propanamide (CID 97260556) is 3-(4-nitropyrazol-1-yl)-N-[(2S)-1,1,1-trifluoro-4-phenylbutan-2-yl]propanamide.
What is the SMILES notation for 3-(4-nitropyrazol-1-yl)-N-[(2S)-1,1,1-trifluoro-4-phenylbutan-2-yl]propanamide?
The canonical SMILES for 3-(4-nitropyrazol-1-yl)-N-[(2S)-1,1,1-trifluoro-4-phenylbutan-2-yl]propanamide is O=C(CCn1cc([N+](=O)[O-])cn1)N[C@@H](CCc1ccccc1)C(F)(F)F.
What is the InChIKey of 3-(4-nitropyrazol-1-yl)-N-[(2S)-1,1,1-trifluoro-4-phenylbutan-2-yl]propanamide?
The InChIKey is LJBOVGMUGGHLJC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17F3N4O3/c17-16(18,19)14(7-6-12-4-2-1-3-5-12)21-15(24)8-9-22-11-13(10-20-22)23(25)26/h1-5,10-11,14H,6-9H2,(H,21,24)/t14-/m0/s1.
What are the key properties of 3-(4-nitropyrazol-1-yl)-N-[(2S)-1,1,1-trifluoro-4-phenylbutan-2-yl]propanamide?
3-(4-nitropyrazol-1-yl)-N-[(2S)-1,1,1-trifluoro-4-phenylbutan-2-yl]propanamide has a molecular weight of 370.33 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitropyrazol-1-yl)-N-[(2S)-1,1,1-trifluoro-4-phenylbutan-2-yl]propanamide is sourced from PubChem (CID 97260556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).