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

C12H13F3N6O3 — CID 19282025

IUPACN-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCc1nn(CCNC(=O)c2cc(C(F)(F)F)[nH]n2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H13F3N6O3/c1-6-10(21(23)24)7(2)20(19-6)4-3-16-11(22)8-5-9(18-17-8)12(13,14)15/h5H,3-4H2,1-2H3,(H,16,22)(H,17,18)
InChIKeyYENDRLYBZRDWMW-UHFFFAOYSA-N
MW346.27 g/mol
LogP1.58
Rot. Bonds5

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

N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 19282025) has the molecular formula C12H13F3N6O3 and a molecular weight of 346.27 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID19282025
Molecular FormulaC12H13F3N6O3
Molecular Weight346.27 g/mol
Exact Mass346.10
IUPAC NameN-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCc1nn(CCNC(=O)c2cc(C(F)(F)F)[nH]n2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H13F3N6O3/c1-6-10(21(23)24)7(2)20(19-6)4-3-16-11(22)8-5-9(18-17-8)12(13,14)15/h5H,3-4H2,1-2H3,(H,16,22)(H,17,18)
InChIKeyYENDRLYBZRDWMW-UHFFFAOYSA-N
XLogP1.58
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 19282633
1-(difluoromethyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide
CID 19282073
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19282688
4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 4862890
2-bromo-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281951
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135706763
5-(2,4-dichlorophenyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
CID 19282655
N-[3-(diethylamino)propyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 19508355
1-[(3-chlorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide
CID 19282657
2,4-dichloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(dimethylsulfamoyl)benzamide
CID 4867039
1-(4-chlorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]urea
CID 19283618

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 19282025) is N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is Cc1nn(CCNC(=O)c2cc(C(F)(F)F)[nH]n2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is YENDRLYBZRDWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N6O3/c1-6-10(21(23)24)7(2)20(19-6)4-3-16-11(22)8-5-9(18-17-8)12(13,14)15/h5H,3-4H2,1-2H3,(H,16,22)(H,17,18).
What are the key properties of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 346.27 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 19282025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).