N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide

C12H7F2N5O4S — CID 4866541

IUPACN-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1nc2ccc(OC(F)F)cc2s1)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C12H7F2N5O4S/c13-11(14)23-5-1-2-6-8(3-5)24-12(16-6)17-10(20)9-7(19(21)22)4-15-18-9/h1-4,11H,(H,15,18)(H,16,17,20)
InChIKeyWDYZDUJCJAFZPQ-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.78
Rot. Bonds5

About N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide

N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide (PubChem CID 4866541) has the molecular formula C12H7F2N5O4S and a molecular weight of 355.28 g/mol. Its IUPAC name is N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide
PubChem CID4866541
Molecular FormulaC12H7F2N5O4S
Molecular Weight355.28 g/mol
Exact Mass355.02
IUPAC NameN-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1nc2ccc(OC(F)F)cc2s1)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C12H7F2N5O4S/c13-11(14)23-5-1-2-6-8(3-5)24-12(16-6)17-10(20)9-7(19(21)22)4-15-18-9/h1-4,11H,(H,15,18)(H,16,17,20)
InChIKeyWDYZDUJCJAFZPQ-UHFFFAOYSA-N
XLogP2.78
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.78
H-Bond Donors ≤ 52
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-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide
CID 19476515
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263168
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461707
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]-2,3-dimethoxybenzamide
CID 4776340
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(difluoromethoxy)-5-nitrobenzamide
CID 112811856
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499
4-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-1H-pyrazole-5-carboxamide
CID 19479289
4-(difluoromethoxy)-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide
CID 24572776
2-(difluoromethoxy)-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 112759261
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
CID 19461491

Frequently Asked Questions

What is the IUPAC name of N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide (CID 4866541) is N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide is O=C(Nc1nc2ccc(OC(F)F)cc2s1)c1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide?
The InChIKey is WDYZDUJCJAFZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F2N5O4S/c13-11(14)23-5-1-2-6-8(3-5)24-12(16-6)17-10(20)9-7(19(21)22)4-15-18-9/h1-4,11H,(H,15,18)(H,16,17,20).
What are the key properties of N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide?
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide has a molecular weight of 355.28 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 4866541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).