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

C14H11F2N5O4S — CID 19263168

IUPACN-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2nc3ccc(OC(F)F)cc3s2)n1
InChIInChI=1S/C14H11F2N5O4S/c1-2-20-6-9(21(23)24)11(19-20)12(22)18-14-17-8-4-3-7(25-13(15)16)5-10(8)26-14/h3-6,13H,2H2,1H3,(H,17,18,22)
InChIKeyXXYPBXKNJBIHKX-UHFFFAOYSA-N
MW383.34 g/mol
LogP3.27
Rot. Bonds6

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

N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-3-carboxamide (PubChem CID 19263168) 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-3-carboxamide.

Molecular Properties

Compound NameN-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
PubChem CID19263168
Molecular FormulaC14H11F2N5O4S
Molecular Weight383.34 g/mol
Exact Mass383.05
IUPAC NameN-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2nc3ccc(OC(F)F)cc3s2)n1
InChIInChI=1S/C14H11F2N5O4S/c1-2-20-6-9(21(23)24)11(19-20)12(22)18-14-17-8-4-3-7(25-13(15)16)5-10(8)26-14/h3-6,13H,2H2,1H3,(H,17,18,22)
InChIKeyXXYPBXKNJBIHKX-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-5-carboxamide
CID 19476515
4-chloro-1-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
CID 39855114
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-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19530051
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263174
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]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461707
1-[(4-bromopyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide
CID 19271862
4-(difluoromethoxy)-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide
CID 24572776
N-(2-acetamido-1,3-benzothiazol-6-yl)-1-methyl-4-nitropyrazole-3-carboxamide
CID 5068246
4-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide
CID 8928038
1-ethyl-N-(2-fluoro-5-methylphenyl)-4-nitropyrazole-3-carboxamide
CID 841663

Frequently Asked Questions

What is the IUPAC name of N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-3-carboxamide (CID 19263168) is N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-3-carboxamide is CCn1cc([N+](=O)[O-])c(C(=O)Nc2nc3ccc(OC(F)F)cc3s2)n1.
What is the InChIKey of N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is XXYPBXKNJBIHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N5O4S/c1-2-20-6-9(21(23)24)11(19-20)12(22)18-14-17-8-4-3-7(25-13(15)16)5-10(8)26-14/h3-6,13H,2H2,1H3,(H,17,18,22).
What are the key properties of N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-3-carboxamide?
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-3-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-3-carboxamide is sourced from PubChem (CID 19263168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).