N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide

C16H17F3N4O5 — CID 19519258

IUPACN-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1cc(C(F)(F)F)nn1CC(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17F3N4O5/c1-9-6-13(16(17,18)19)21-22(9)7-14(25)20-12(8-24)15(26)10-2-4-11(5-3-10)23(27)28/h2-6,12,15,24,26H,7-8H2,1H3,(H,20,25)
InChIKeyGOIHCHSUJYJXAF-UHFFFAOYSA-N
MW402.33 g/mol
LogP1.33
Rot. Bonds7

About N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 19519258) has the molecular formula C16H17F3N4O5 and a molecular weight of 402.33 g/mol. Its IUPAC name is N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID19519258
Molecular FormulaC16H17F3N4O5
Molecular Weight402.33 g/mol
Exact Mass402.12
IUPAC NameN-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1cc(C(F)(F)F)nn1CC(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17F3N4O5/c1-9-6-13(16(17,18)19)21-22(9)7-14(25)20-12(8-24)15(26)10-2-4-11(5-3-10)23(27)28/h2-6,12,15,24,26H,7-8H2,1H3,(H,20,25)
InChIKeyGOIHCHSUJYJXAF-UHFFFAOYSA-N
XLogP1.33
TPSA130.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 19530338
2-(4-chloro-3-methylpyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 19521125
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 19535135
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521685
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 19279760
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(3-methylpyrazol-1-yl)propanamide
CID 19555925
4-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-4-oxobutanoate
CID 7025313
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethyl-5-methylpyrazole-4-carboxamide
CID 19280866
2-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 23275537

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 19519258) is N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is Cc1cc(C(F)(F)F)nn1CC(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is GOIHCHSUJYJXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O5/c1-9-6-13(16(17,18)19)21-22(9)7-14(25)20-12(8-24)15(26)10-2-4-11(5-3-10)23(27)28/h2-6,12,15,24,26H,7-8H2,1H3,(H,20,25).
What are the key properties of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 402.33 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 19519258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).