1-methyl-4-nitro-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide

C8H7N5O3S — CID 1220107

IUPAC1-methyl-4-nitro-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2nccs2)n1
InChIInChI=1S/C8H7N5O3S/c1-12-4-5(13(15)16)6(11-12)7(14)10-8-9-2-3-17-8/h2-4H,1H3,(H,9,10,14)
InChIKeyZAZIMXHSFQDZMS-UHFFFAOYSA-N
MW253.24 g/mol
LogP1.04
Rot. Bonds3

About 1-methyl-4-nitro-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide

1-methyl-4-nitro-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide (PubChem CID 1220107) has the molecular formula C8H7N5O3S and a molecular weight of 253.24 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-4-nitro-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide
PubChem CID1220107
Molecular FormulaC8H7N5O3S
Molecular Weight253.24 g/mol
Exact Mass253.03
IUPAC Name1-methyl-4-nitro-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2nccs2)n1
InChIInChI=1S/C8H7N5O3S/c1-12-4-5(13(15)16)6(11-12)7(14)10-8-9-2-3-17-8/h2-4H,1H3,(H,9,10,14)
InChIKeyZAZIMXHSFQDZMS-UHFFFAOYSA-N
XLogP1.04
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 51.04
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-4-nitro-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide (CID 1220107) is 1-methyl-4-nitro-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-4-nitro-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-4-nitro-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=O)Nc2nccs2)n1.
What is the InChIKey of 1-methyl-4-nitro-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide?
The InChIKey is ZAZIMXHSFQDZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O3S/c1-12-4-5(13(15)16)6(11-12)7(14)10-8-9-2-3-17-8/h2-4H,1H3,(H,9,10,14).
What are the key properties of 1-methyl-4-nitro-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide?
1-methyl-4-nitro-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide has a molecular weight of 253.24 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 1220107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).