N-[(1R)-1-(3,5-dimethylphenyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide

C16H20N4O3 — CID 95316294

IUPACN-[(1R)-1-(3,5-dimethylphenyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide
SMILESCc1cc(C)cc([C@@H](C)NC(=O)CCn2cc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C16H20N4O3/c1-11-6-12(2)8-14(7-11)13(3)18-16(21)4-5-19-10-15(9-17-19)20(22)23/h6-10,13H,4-5H2,1-3H3,(H,18,21)/t13-/m1/s1
InChIKeyBQDQNYDGHLXTJL-CYBMUJFWSA-N
MW316.36 g/mol
LogP2.68
Rot. Bonds6

About N-[(1R)-1-(3,5-dimethylphenyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide

N-[(1R)-1-(3,5-dimethylphenyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide (PubChem CID 95316294) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-[(1R)-1-(3,5-dimethylphenyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,5-dimethylphenyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide
PubChem CID95316294
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC NameN-[(1R)-1-(3,5-dimethylphenyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide
SMILESCc1cc(C)cc([C@@H](C)NC(=O)CCn2cc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C16H20N4O3/c1-11-6-12(2)8-14(7-11)13(3)18-16(21)4-5-19-10-15(9-17-19)20(22)23/h6-10,13H,4-5H2,1-3H3,(H,18,21)/t13-/m1/s1
InChIKeyBQDQNYDGHLXTJL-CYBMUJFWSA-N
XLogP2.68
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.68
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-[1-(4-chlorophenyl)ethyl]-4-(4-nitropyrazol-1-yl)butanamide
CID 178068162
N-(6-methyl-2-pyridinyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 60574033
methyl 3-(4-nitropyrazol-1-yl)propanoate
CID 4184227
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 86836426
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 60573431
N-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 95307033
3-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 19393446
2-(4-nitropyrazol-1-yl)-N-[1-(3-pyrrol-1-ylphenyl)ethyl]acetamide
CID 19516039
(1S)-1-(3,5-difluorophenyl)-N-[2-(4-nitropyrazol-1-yl)ethyl]ethanamine
CID 97104074
N-(3,5-difluorophenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 60573218
N-(1-aminopropan-2-yl)-N-methyl-3-(4-nitropyrazol-1-yl)propanamide;hydrochloride
CID 119583121
2-[(3-methylphenyl)methyl]-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid
CID 119243383

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,5-dimethylphenyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[(1R)-1-(3,5-dimethylphenyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide (CID 95316294) is N-[(1R)-1-(3,5-dimethylphenyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(1R)-1-(3,5-dimethylphenyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[(1R)-1-(3,5-dimethylphenyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide is Cc1cc(C)cc([C@@H](C)NC(=O)CCn2cc([N+](=O)[O-])cn2)c1.
What is the InChIKey of N-[(1R)-1-(3,5-dimethylphenyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is BQDQNYDGHLXTJL-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-11-6-12(2)8-14(7-11)13(3)18-16(21)4-5-19-10-15(9-17-19)20(22)23/h6-10,13H,4-5H2,1-3H3,(H,18,21)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(3,5-dimethylphenyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide?
N-[(1R)-1-(3,5-dimethylphenyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 316.36 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,5-dimethylphenyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 95316294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).