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

C16H14ClFN6O3 — CID 19530592

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
SMILESCc1cc([N+](=O)[O-])n(CC(=O)Nc2cnn(Cc3ccc(F)cc3Cl)c2)n1
InChIInChI=1S/C16H14ClFN6O3/c1-10-4-16(24(26)27)23(21-10)9-15(25)20-13-6-19-22(8-13)7-11-2-3-12(18)5-14(11)17/h2-6,8H,7,9H2,1H3,(H,20,25)
InChIKeyBGQJIZIPOZVLFE-UHFFFAOYSA-N
MW392.78 g/mol
LogP2.78
Rot. Bonds6

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

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide (PubChem CID 19530592) has the molecular formula C16H14ClFN6O3 and a molecular weight of 392.78 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
PubChem CID19530592
Molecular FormulaC16H14ClFN6O3
Molecular Weight392.78 g/mol
Exact Mass392.08
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
SMILESCc1cc([N+](=O)[O-])n(CC(=O)Nc2cnn(Cc3ccc(F)cc3Cl)c2)n1
InChIInChI=1S/C16H14ClFN6O3/c1-10-4-16(24(26)27)23(21-10)9-15(25)20-13-6-19-22(8-13)7-11-2-3-12(18)5-14(11)17/h2-6,8H,7,9H2,1H3,(H,20,25)
InChIKeyBGQJIZIPOZVLFE-UHFFFAOYSA-N
XLogP2.78
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.78
LogP ≤ 52.78
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

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19529690
2-(3-methyl-5-nitropyrazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]acetamide
CID 19530524
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19336125
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530708
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylbutanamide
CID 35592036
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-methoxyacetamide
CID 39853882
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-phenylacetamide
CID 19412651
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19520962
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530559
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19336021
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19336039
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide
CID 19470120

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide (CID 19530592) is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide is Cc1cc([N+](=O)[O-])n(CC(=O)Nc2cnn(Cc3ccc(F)cc3Cl)c2)n1.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide?
The InChIKey is BGQJIZIPOZVLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN6O3/c1-10-4-16(24(26)27)23(21-10)9-15(25)20-13-6-19-22(8-13)7-11-2-3-12(18)5-14(11)17/h2-6,8H,7,9H2,1H3,(H,20,25).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide has a molecular weight of 392.78 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19530592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).