N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide

C14H11F2N5O4S — CID 19476515

IUPACN-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)Nc1nc2ccc(OC(F)F)cc2s1
InChIInChI=1S/C14H11F2N5O4S/c1-2-20-11(9(6-17-20)21(23)24)12(22)19-14-18-8-4-3-7(25-13(15)16)5-10(8)26-14/h3-6,13H,2H2,1H3,(H,18,19,22)
InChIKeyJUVFYKOSOBRCPM-UHFFFAOYSA-N
MW383.34 g/mol
LogP3.27
Rot. Bonds6

About N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide

N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide (PubChem CID 19476515) has the molecular formula C14H11F2N5O4S and a molecular weight of 383.34 g/mol. Its IUPAC name is N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide
PubChem CID19476515
Molecular FormulaC14H11F2N5O4S
Molecular Weight383.34 g/mol
Exact Mass383.05
IUPAC NameN-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)Nc1nc2ccc(OC(F)F)cc2s1
InChIInChI=1S/C14H11F2N5O4S/c1-2-20-11(9(6-17-20)21(23)24)12(22)19-14-18-8-4-3-7(25-13(15)16)5-10(8)26-14/h3-6,13H,2H2,1H3,(H,18,19,22)
InChIKeyJUVFYKOSOBRCPM-UHFFFAOYSA-N
XLogP3.27
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 53.27
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

N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263168
N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide
CID 19476493
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 4866541
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19515829
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19530051
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461707
4-bromo-1-ethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrazole-5-carboxamide
CID 19476680
N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide
CID 75400777
4-(difluoromethoxy)-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide
CID 24572776
2-[(2-chlorophenoxy)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide
CID 4776383
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499
N-[4-(difluoromethoxy)-2-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478445

Frequently Asked Questions

What is the IUPAC name of N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide (CID 19476515) is N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide is CCn1ncc([N+](=O)[O-])c1C(=O)Nc1nc2ccc(OC(F)F)cc2s1.
What is the InChIKey of N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is JUVFYKOSOBRCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N5O4S/c1-2-20-11(9(6-17-20)21(23)24)12(22)19-14-18-8-4-3-7(25-13(15)16)5-10(8)26-14/h3-6,13H,2H2,1H3,(H,18,19,22).
What are the key properties of N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide?
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 383.34 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 19476515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).