N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide

C18H19FN6O3 — CID 19411339

IUPACN-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1cc(C)n(Cc2ccccc2F)n1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C18H19FN6O3/c1-3-16(24-11-14(9-20-24)25(27)28)18(26)21-17-8-12(2)23(22-17)10-13-6-4-5-7-15(13)19/h4-9,11,16H,3,10H2,1-2H3,(H,21,22,26)
InChIKeyZECHINGFVVOVMA-UHFFFAOYSA-N
MW386.39 g/mol
LogP3.07
Rot. Bonds7

About N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide

N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide (PubChem CID 19411339) has the molecular formula C18H19FN6O3 and a molecular weight of 386.39 g/mol. Its IUPAC name is N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide
PubChem CID19411339
Molecular FormulaC18H19FN6O3
Molecular Weight386.39 g/mol
Exact Mass386.15
IUPAC NameN-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1cc(C)n(Cc2ccccc2F)n1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C18H19FN6O3/c1-3-16(24-11-14(9-20-24)25(27)28)18(26)21-17-8-12(2)23(22-17)10-13-6-4-5-7-15(13)19/h4-9,11,16H,3,10H2,1-2H3,(H,21,22,26)
InChIKeyZECHINGFVVOVMA-UHFFFAOYSA-N
XLogP3.07
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
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

N-(2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide
CID 19551533
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19405923
methyl 2-[[3,5-dimethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazol-1-yl]methyl]benzoate
CID 19406849
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551545
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19411187
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19392670
2-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)butanamide
CID 19393588
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551746
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551684
(2R)-2-(4-nitropyrazol-1-yl)butanoic acid
CID 7017284
N-[4-(difluoromethoxy)-2-methylphenyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551707
N-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551708

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide (CID 19411339) is N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide is CCC(C(=O)Nc1cc(C)n(Cc2ccccc2F)n1)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide?
The InChIKey is ZECHINGFVVOVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O3/c1-3-16(24-11-14(9-20-24)25(27)28)18(26)21-17-8-12(2)23(22-17)10-13-6-4-5-7-15(13)19/h4-9,11,16H,3,10H2,1-2H3,(H,21,22,26).
What are the key properties of N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide?
N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide has a molecular weight of 386.39 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 19411339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).