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

C18H18ClFN6O3 — CID 19345601

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(C(C)C(=O)Nc2cc(C)n(Cc3ccc(F)cc3Cl)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18ClFN6O3/c1-10-6-17(23-24(10)8-13-4-5-14(20)7-15(13)19)21-18(27)12(3)25-9-16(26(28)29)11(2)22-25/h4-7,9,12H,8H2,1-3H3,(H,21,23,27)
InChIKeyCXOFOOQZMQZCGZ-UHFFFAOYSA-N
MW420.83 g/mol
LogP3.65
Rot. Bonds6

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

N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 19345601) has the molecular formula C18H18ClFN6O3 and a molecular weight of 420.83 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
PubChem CID19345601
Molecular FormulaC18H18ClFN6O3
Molecular Weight420.83 g/mol
Exact Mass420.11
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(C(C)C(=O)Nc2cc(C)n(Cc3ccc(F)cc3Cl)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18ClFN6O3/c1-10-6-17(23-24(10)8-13-4-5-14(20)7-15(13)19)21-18(27)12(3)25-9-16(26(28)29)11(2)22-25/h4-7,9,12H,8H2,1-3H3,(H,21,23,27)
InChIKeyCXOFOOQZMQZCGZ-UHFFFAOYSA-N
XLogP3.65
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.83
LogP ≤ 53.65
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]-5-methylpyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135776460
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzamide
CID 19345454
N-(2,6-dichlorophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19533024
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528143
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19411922
N-[2-(difluoromethoxy)-4-fluorophenyl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19533289
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19345538
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19568346
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19337356
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19335833
3-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471400
2-(4-bromopyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19537655

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide (CID 19345601) is N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide is Cc1nn(C(C)C(=O)Nc2cc(C)n(Cc3ccc(F)cc3Cl)n2)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is CXOFOOQZMQZCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN6O3/c1-10-6-17(23-24(10)8-13-4-5-14(20)7-15(13)19)21-18(27)12(3)25-9-16(26(28)29)11(2)22-25/h4-7,9,12H,8H2,1-3H3,(H,21,23,27).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 420.83 g/mol, XLogP of 3.65, 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]-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19345601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).