N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide

C16H13F2N5O4S — CID 19476493

IUPACN-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)Nc1nc(-c2ccc(OC(F)F)cc2)cs1
InChIInChI=1S/C16H13F2N5O4S/c1-2-22-13(12(7-19-22)23(25)26)14(24)21-16-20-11(8-28-16)9-3-5-10(6-4-9)27-15(17)18/h3-8,15H,2H2,1H3,(H,20,21,24)
InChIKeyVTGMFJXDVNSGHA-UHFFFAOYSA-N
MW409.37 g/mol
LogP3.79
Rot. Bonds7

About N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide

N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide (PubChem CID 19476493) has the molecular formula C16H13F2N5O4S and a molecular weight of 409.37 g/mol. Its IUPAC name is N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide
PubChem CID19476493
Molecular FormulaC16H13F2N5O4S
Molecular Weight409.37 g/mol
Exact Mass409.07
IUPAC NameN-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)Nc1nc(-c2ccc(OC(F)F)cc2)cs1
InChIInChI=1S/C16H13F2N5O4S/c1-2-22-13(12(7-19-22)23(25)26)14(24)21-16-20-11(8-28-16)9-3-5-10(6-4-9)27-15(17)18/h3-8,15H,2H2,1H3,(H,20,21,24)
InChIKeyVTGMFJXDVNSGHA-UHFFFAOYSA-N
XLogP3.79
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-chloro-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-ethylpyrazole-5-carboxamide
CID 19477346
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide
CID 19476515
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-(difluoromethoxy)benzamide
CID 2441454
N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide
CID 75400777
2-methyl-3-nitro-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 19197461
N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-(methoxymethyl)pyrazole-3-carboxamide
CID 19270926
2-[(2-chlorophenoxy)methyl]-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide
CID 19507202
5-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 47846073
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
CID 19177611
N-[4-(difluoromethoxy)-2-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478445
N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2,3-dimethoxybenzamide
CID 19582579
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 17403542

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide (CID 19476493) is N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide is CCn1ncc([N+](=O)[O-])c1C(=O)Nc1nc(-c2ccc(OC(F)F)cc2)cs1.
What is the InChIKey of N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is VTGMFJXDVNSGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N5O4S/c1-2-22-13(12(7-19-22)23(25)26)14(24)21-16-20-11(8-28-16)9-3-5-10(6-4-9)27-15(17)18/h3-8,15H,2H2,1H3,(H,20,21,24).
What are the key properties of N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide?
N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 409.37 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 19476493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).