1-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyrazole-3-carboxamide

C14H13N5O4S — CID 4208180

IUPAC1-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2nc3ccc(OC)cc3s2)n1
InChIInChI=1S/C14H13N5O4S/c1-3-18-7-10(19(21)22)12(17-18)13(20)16-14-15-9-5-4-8(23-2)6-11(9)24-14/h4-7H,3H2,1-2H3,(H,15,16,20)
InChIKeyVVXAYIAFAHVFIT-UHFFFAOYSA-N
MW347.36 g/mol
LogP2.68
Rot. Bonds5

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

1-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyrazole-3-carboxamide (PubChem CID 4208180) has the molecular formula C14H13N5O4S and a molecular weight of 347.36 g/mol. Its IUPAC name is 1-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyrazole-3-carboxamide
PubChem CID4208180
Molecular FormulaC14H13N5O4S
Molecular Weight347.36 g/mol
Exact Mass347.07
IUPAC Name1-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2nc3ccc(OC)cc3s2)n1
InChIInChI=1S/C14H13N5O4S/c1-3-18-7-10(19(21)22)12(17-18)13(20)16-14-15-9-5-4-8(23-2)6-11(9)24-14/h4-7H,3H2,1-2H3,(H,15,16,20)
InChIKeyVVXAYIAFAHVFIT-UHFFFAOYSA-N
XLogP2.68
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyrazole-3-carboxamide (CID 4208180) is 1-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyrazole-3-carboxamide is CCn1cc([N+](=O)[O-])c(C(=O)Nc2nc3ccc(OC)cc3s2)n1.
What is the InChIKey of 1-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyrazole-3-carboxamide?
The InChIKey is VVXAYIAFAHVFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O4S/c1-3-18-7-10(19(21)22)12(17-18)13(20)16-14-15-9-5-4-8(23-2)6-11(9)24-14/h4-7H,3H2,1-2H3,(H,15,16,20).
What are the key properties of 1-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyrazole-3-carboxamide?
1-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyrazole-3-carboxamide has a molecular weight of 347.36 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 4208180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).