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

C15H19ClF2N6O3 — CID 19529126

IUPACN-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
SMILESCc1nn(CCCNC(=O)Cn2nc(C(F)F)c([N+](=O)[O-])c2C)c(C)c1Cl
InChIInChI=1S/C15H19ClF2N6O3/c1-8-12(16)9(2)22(20-8)6-4-5-19-11(25)7-23-10(3)14(24(26)27)13(21-23)15(17)18/h15H,4-7H2,1-3H3,(H,19,25)
InChIKeyKOWCACJITCSTOJ-UHFFFAOYSA-N
MW404.81 g/mol
LogP2.71
Rot. Bonds8

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

N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide (PubChem CID 19529126) has the molecular formula C15H19ClF2N6O3 and a molecular weight of 404.81 g/mol. Its IUPAC name is N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
PubChem CID19529126
Molecular FormulaC15H19ClF2N6O3
Molecular Weight404.81 g/mol
Exact Mass404.12
IUPAC NameN-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
SMILESCc1nn(CCCNC(=O)Cn2nc(C(F)F)c([N+](=O)[O-])c2C)c(C)c1Cl
InChIInChI=1S/C15H19ClF2N6O3/c1-8-12(16)9(2)22(20-8)6-4-5-19-11(25)7-23-10(3)14(24(26)27)13(21-23)15(17)18/h15H,4-7H2,1-3H3,(H,19,25)
InChIKeyKOWCACJITCSTOJ-UHFFFAOYSA-N
XLogP2.71
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 52.71
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-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19515769
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-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
CID 19324203
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521341
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
CID 19519490
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide
CID 19530287
N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557958
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide
CID 19529030
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266535
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 118776267
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-hydroxypropyl)acetamide
CID 43390149
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide
CID 19529033

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide?
The IUPAC name of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide (CID 19529126) is N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide.
What is the SMILES notation for N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide?
The canonical SMILES for N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide is Cc1nn(CCCNC(=O)Cn2nc(C(F)F)c([N+](=O)[O-])c2C)c(C)c1Cl.
What is the InChIKey of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide?
The InChIKey is KOWCACJITCSTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClF2N6O3/c1-8-12(16)9(2)22(20-8)6-4-5-19-11(25)7-23-10(3)14(24(26)27)13(21-23)15(17)18/h15H,4-7H2,1-3H3,(H,19,25).
What are the key properties of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide?
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide has a molecular weight of 404.81 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide is sourced from PubChem (CID 19529126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).