N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide

C17H18ClF5N6O3 — CID 19324203

IUPACN-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
SMILESCc1c([N+](=O)[O-])c(C(F)F)nn1CC(=O)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C17H18ClF5N6O3/c1-8-13(29(31)32)12(16(19)20)25-28(8)7-10(30)24-5-2-6-27-14(9-3-4-9)11(18)15(26-27)17(21,22)23/h9,16H,2-7H2,1H3,(H,24,30)
InChIKeyJTJJVPOBLMIPOB-UHFFFAOYSA-N
MW484.81 g/mol
LogP3.99
Rot. Bonds9

About N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide

N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide (PubChem CID 19324203) has the molecular formula C17H18ClF5N6O3 and a molecular weight of 484.81 g/mol. Its IUPAC name is N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
PubChem CID19324203
Molecular FormulaC17H18ClF5N6O3
Molecular Weight484.81 g/mol
Exact Mass484.10
IUPAC NameN-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
SMILESCc1c([N+](=O)[O-])c(C(F)F)nn1CC(=O)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C17H18ClF5N6O3/c1-8-13(29(31)32)12(16(19)20)25-28(8)7-10(30)24-5-2-6-27-14(9-3-4-9)11(18)15(26-27)17(21,22)23/h9,16H,2-7H2,1H3,(H,24,30)
InChIKeyJTJJVPOBLMIPOB-UHFFFAOYSA-N
XLogP3.99
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.81
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
CID 19529126
N-butyl-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19527251
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 19324013
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(2-hydroxyethyl)acetamide
CID 19529035
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-ethylbutanamide
CID 19323958
4-chloro-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 4768806
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methyl-4-nitrobenzamide
CID 19323969
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]cyclopropanecarboxamide
CID 19323953
2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 19526842
2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide
CID 19526798
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-octadecylpropanamide
CID 19554385
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-hexylpropanamide
CID 19554375

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide?
The IUPAC name of N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide (CID 19324203) is N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide.
What is the SMILES notation for N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide?
The canonical SMILES for N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide is Cc1c([N+](=O)[O-])c(C(F)F)nn1CC(=O)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1.
What is the InChIKey of N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide?
The InChIKey is JTJJVPOBLMIPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF5N6O3/c1-8-13(29(31)32)12(16(19)20)25-28(8)7-10(30)24-5-2-6-27-14(9-3-4-9)11(18)15(26-27)17(21,22)23/h9,16H,2-7H2,1H3,(H,24,30).
What are the key properties of N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide?
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide has a molecular weight of 484.81 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide is sourced from PubChem (CID 19324203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).