1-ethyl-N-(7-methyl-1,3-benzothiazol-2-yl)-4-nitropyrazole-5-carboxamide

C14H13N5O3S — CID 1084299

IUPAC1-ethyl-N-(7-methyl-1,3-benzothiazol-2-yl)-4-nitropyrazole-5-carboxamide
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)Nc1nc2cccc(C)c2s1
InChIInChI=1S/C14H13N5O3S/c1-3-18-11(10(7-15-18)19(21)22)13(20)17-14-16-9-6-4-5-8(2)12(9)23-14/h4-7H,3H2,1-2H3,(H,16,17,20)
InChIKeyNPEVFXGTTWPXAG-UHFFFAOYSA-N
MW331.36 g/mol
LogP2.98
Rot. Bonds4

About 1-ethyl-N-(7-methyl-1,3-benzothiazol-2-yl)-4-nitropyrazole-5-carboxamide

1-ethyl-N-(7-methyl-1,3-benzothiazol-2-yl)-4-nitropyrazole-5-carboxamide (PubChem CID 1084299) has the molecular formula C14H13N5O3S and a molecular weight of 331.36 g/mol. Its IUPAC name is 1-ethyl-N-(7-methyl-1,3-benzothiazol-2-yl)-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(7-methyl-1,3-benzothiazol-2-yl)-4-nitropyrazole-5-carboxamide
PubChem CID1084299
Molecular FormulaC14H13N5O3S
Molecular Weight331.36 g/mol
Exact Mass331.07
IUPAC Name1-ethyl-N-(7-methyl-1,3-benzothiazol-2-yl)-4-nitropyrazole-5-carboxamide
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)Nc1nc2cccc(C)c2s1
InChIInChI=1S/C14H13N5O3S/c1-3-18-11(10(7-15-18)19(21)22)13(20)17-14-16-9-6-4-5-8(2)12(9)23-14/h4-7H,3H2,1-2H3,(H,16,17,20)
InChIKeyNPEVFXGTTWPXAG-UHFFFAOYSA-N
XLogP2.98
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
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-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 998879
1-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-nitropyrazole-3-carboxamide
CID 998685
1-ethyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-nitropyrazole-3-carboxamide
CID 999259
N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-ethyl-4-nitro-1H-pyrazole-3-carboxamide
CID 999515
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 1224762
N-1,3-benzothiazol-2-yl-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamide
CID 1256553
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 2550594
N-1,3-benzothiazol-2-yl-2-(4-nitro-1H-pyrazol-1-yl)acetamide
CID 1256176
N-(2-Cyclohexaneamido-1,3-benzothiazol-6-YL)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 3119323
N-1,3-benzothiazol-2-yl-2-(4-nitro-1H-pyrazol-1-yl)propanamide
CID 4917626
N-(1,3-benzothiazol-2-yl)-1-methyl-1H-pyrazole-3-carboxamide
CID 4592878
N-(benzo[d]thiazol-2-yl)-N-benzyl-1-methyl-1H-pyrazole-5-carboxamide
CID 42110510

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(7-methyl-1,3-benzothiazol-2-yl)-4-nitropyrazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-(7-methyl-1,3-benzothiazol-2-yl)-4-nitropyrazole-5-carboxamide (CID 1084299) is 1-ethyl-N-(7-methyl-1,3-benzothiazol-2-yl)-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-(7-methyl-1,3-benzothiazol-2-yl)-4-nitropyrazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-(7-methyl-1,3-benzothiazol-2-yl)-4-nitropyrazole-5-carboxamide is CCn1ncc([N+](=O)[O-])c1C(=O)Nc1nc2cccc(C)c2s1.
What is the InChIKey of 1-ethyl-N-(7-methyl-1,3-benzothiazol-2-yl)-4-nitropyrazole-5-carboxamide?
The InChIKey is NPEVFXGTTWPXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3S/c1-3-18-11(10(7-15-18)19(21)22)13(20)17-14-16-9-6-4-5-8(2)12(9)23-14/h4-7H,3H2,1-2H3,(H,16,17,20).
What are the key properties of 1-ethyl-N-(7-methyl-1,3-benzothiazol-2-yl)-4-nitropyrazole-5-carboxamide?
1-ethyl-N-(7-methyl-1,3-benzothiazol-2-yl)-4-nitropyrazole-5-carboxamide has a molecular weight of 331.36 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(7-methyl-1,3-benzothiazol-2-yl)-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 1084299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).