N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide

C18H19FN6O3 — CID 19404257

IUPACN-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19FN6O3/c1-11-16(25(27)28)9-23(21-11)10-17(26)20-18-12(2)22-24(13(18)3)8-14-5-4-6-15(19)7-14/h4-7,9H,8,10H2,1-3H3,(H,20,26)
InChIKeyXUZVTPWEMIKLPO-UHFFFAOYSA-N
MW386.39 g/mol
LogP2.74
Rot. Bonds6

About N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide

N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 19404257) has the molecular formula C18H19FN6O3 and a molecular weight of 386.39 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
PubChem CID19404257
Molecular FormulaC18H19FN6O3
Molecular Weight386.39 g/mol
Exact Mass386.15
IUPAC NameN-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19FN6O3/c1-11-16(25(27)28)9-23(21-11)10-17(26)20-18-12(2)22-24(13(18)3)8-14-5-4-6-15(19)7-14/h4-7,9H,8,10H2,1-3H3,(H,20,26)
InChIKeyXUZVTPWEMIKLPO-UHFFFAOYSA-N
XLogP2.74
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 52.74
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-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19404246
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522211
2-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19405940
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19404118
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539875
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide
CID 19405944
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522101
2-(4-chloro-5-methylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19404266
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516062
N-(1-benzyl-5-methylpyrazol-3-yl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19337549
2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19497381
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19404233

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide (CID 19404257) is N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is XUZVTPWEMIKLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O3/c1-11-16(25(27)28)9-23(21-11)10-17(26)20-18-12(2)22-24(13(18)3)8-14-5-4-6-15(19)7-14/h4-7,9H,8,10H2,1-3H3,(H,20,26).
What are the key properties of N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 386.39 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19404257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).