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

C20H22ClFN6O3 — CID 19568346

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)C(C)Cn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C20H22ClFN6O3/c1-11(9-26-12(2)7-18(25-26)28(30)31)20(29)23-19-13(3)24-27(14(19)4)10-15-5-6-16(22)8-17(15)21/h5-8,11H,9-10H2,1-4H3,(H,23,29)
InChIKeyULLAZYPMMPAJNY-UHFFFAOYSA-N
MW448.89 g/mol
LogP4.03
Rot. Bonds7

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

N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (PubChem CID 19568346) has the molecular formula C20H22ClFN6O3 and a molecular weight of 448.89 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
PubChem CID19568346
Molecular FormulaC20H22ClFN6O3
Molecular Weight448.89 g/mol
Exact Mass448.14
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)C(C)Cn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C20H22ClFN6O3/c1-11(9-26-12(2)7-18(25-26)28(30)31)20(29)23-19-13(3)24-27(14(19)4)10-15-5-6-16(22)8-17(15)21/h5-8,11H,9-10H2,1-4H3,(H,23,29)
InChIKeyULLAZYPMMPAJNY-UHFFFAOYSA-N
XLogP4.03
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.89
LogP ≤ 54.03
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-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541874
(2R)-N-(2,5-difluorophenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 51390873
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19393941
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19530017
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478466
2-(4-bromopyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19537655
(2R)-N-(3-hydroxyphenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 51390828
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541876
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19393901
N-(4-bromo-2-fluorophenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 4867115
1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea
CID 17183630
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19345601

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (CID 19568346) is N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)C(C)Cn1nc([N+](=O)[O-])cc1C.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The InChIKey is ULLAZYPMMPAJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN6O3/c1-11(9-26-12(2)7-18(25-26)28(30)31)20(29)23-19-13(3)24-27(14(19)4)10-15-5-6-16(22)8-17(15)21/h5-8,11H,9-10H2,1-4H3,(H,23,29).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide has a molecular weight of 448.89 g/mol, XLogP of 4.03, 7 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]-3,5-dimethylpyrazol-4-yl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19568346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).