1-(difluoromethyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide

C12H14F2N6O3 — CID 19282073

IUPAC1-(difluoromethyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide
SMILESCc1nn(CCNC(=O)c2ccn(C(F)F)n2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H14F2N6O3/c1-7-10(20(22)23)8(2)18(16-7)6-4-15-11(21)9-3-5-19(17-9)12(13)14/h3,5,12H,4,6H2,1-2H3,(H,15,21)
InChIKeyUEXDFJMOHUFHRS-UHFFFAOYSA-N
MW328.28 g/mol
LogP1.43
Rot. Bonds6

About 1-(difluoromethyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide

1-(difluoromethyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide (PubChem CID 19282073) has the molecular formula C12H14F2N6O3 and a molecular weight of 328.28 g/mol. Its IUPAC name is 1-(difluoromethyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(difluoromethyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide
PubChem CID19282073
Molecular FormulaC12H14F2N6O3
Molecular Weight328.28 g/mol
Exact Mass328.11
IUPAC Name1-(difluoromethyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide
SMILESCc1nn(CCNC(=O)c2ccn(C(F)F)n2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H14F2N6O3/c1-7-10(20(22)23)8(2)18(16-7)6-4-15-11(21)9-3-5-19(17-9)12(13)14/h3,5,12H,4,6H2,1-2H3,(H,15,21)
InChIKeyUEXDFJMOHUFHRS-UHFFFAOYSA-N
XLogP1.43
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 51.43
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-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19282026
4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 4862890
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 19282025
2-bromo-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281951
N-butyl-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19265041
1-[(3-chlorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide
CID 19282657
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 19282633
5-(2,4-dichlorophenyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
CID 19282655
N-[2-(diethylamino)ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide
CID 19264128
1-(difluoromethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19268483
1-(4-chlorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]urea
CID 19283618
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 19557901

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide?
The IUPAC name of 1-(difluoromethyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide (CID 19282073) is 1-(difluoromethyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(difluoromethyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(difluoromethyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide is Cc1nn(CCNC(=O)c2ccn(C(F)F)n2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-(difluoromethyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide?
The InChIKey is UEXDFJMOHUFHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N6O3/c1-7-10(20(22)23)8(2)18(16-7)6-4-15-11(21)9-3-5-19(17-9)12(13)14/h3,5,12H,4,6H2,1-2H3,(H,15,21).
What are the key properties of 1-(difluoromethyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide?
1-(difluoromethyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide has a molecular weight of 328.28 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19282073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).