N'-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2-methyl-1,3-thiazole-4-carbohydrazide

C11H12N6O4S — CID 4636955

IUPACN'-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2-methyl-1,3-thiazole-4-carbohydrazide
SMILESCc1nc(C(=O)NNC(=O)c2c([N+](=O)[O-])c(C)nn2C)cs1
InChIInChI=1S/C11H12N6O4S/c1-5-8(17(20)21)9(16(3)15-5)11(19)14-13-10(18)7-4-22-6(2)12-7/h4H,1-3H3,(H,13,18)(H,14,19)
InChIKeyXOFPMLRIUYIECO-UHFFFAOYSA-N
MW324.32 g/mol
LogP0.48
Rot. Bonds3

About N'-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2-methyl-1,3-thiazole-4-carbohydrazide

N'-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2-methyl-1,3-thiazole-4-carbohydrazide (PubChem CID 4636955) has the molecular formula C11H12N6O4S and a molecular weight of 324.32 g/mol. Its IUPAC name is N'-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2-methyl-1,3-thiazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2-methyl-1,3-thiazole-4-carbohydrazide
PubChem CID4636955
Molecular FormulaC11H12N6O4S
Molecular Weight324.32 g/mol
Exact Mass324.06
IUPAC NameN'-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2-methyl-1,3-thiazole-4-carbohydrazide
SMILESCc1nc(C(=O)NNC(=O)c2c([N+](=O)[O-])c(C)nn2C)cs1
InChIInChI=1S/C11H12N6O4S/c1-5-8(17(20)21)9(16(3)15-5)11(19)14-13-10(18)7-4-22-6(2)12-7/h4H,1-3H3,(H,13,18)(H,14,19)
InChIKeyXOFPMLRIUYIECO-UHFFFAOYSA-N
XLogP0.48
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 50.48
H-Bond Donors ≤ 52
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

1,5-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-4-nitropyrazole-3-carboxamide
CID 844718
N,5-dimethyl-4-nitro-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1H-pyrazole-3-carboxamide
CID 71983772
5-methyl-4-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1H-pyrazole-3-carboxamide
CID 72118162
1,3-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-4-nitro-1H-pyrazole-5-carboxamide
CID 5202362
[4-(4-Tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone
CID 3849608
N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 60275756
4-[(3,5-Dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole-2-carbohydrazide
CID 63577394
4-amino-1-ethyl-N,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazole-5-carboxamide
CID 66123315
4-amino-1-ethyl-3-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrazole-5-carboxamide
CID 66123691
4-amino-1,3-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrazole-5-carboxamide
CID 66123800
4-amino-N,1,3-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazole-5-carboxamide
CID 66123807
4-amino-1,3-dimethyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrazole-5-carboxamide
CID 66124011

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2-methyl-1,3-thiazole-4-carbohydrazide?
The IUPAC name of N'-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2-methyl-1,3-thiazole-4-carbohydrazide (CID 4636955) is N'-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2-methyl-1,3-thiazole-4-carbohydrazide.
What is the SMILES notation for N'-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2-methyl-1,3-thiazole-4-carbohydrazide?
The canonical SMILES for N'-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2-methyl-1,3-thiazole-4-carbohydrazide is Cc1nc(C(=O)NNC(=O)c2c([N+](=O)[O-])c(C)nn2C)cs1.
What is the InChIKey of N'-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2-methyl-1,3-thiazole-4-carbohydrazide?
The InChIKey is XOFPMLRIUYIECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O4S/c1-5-8(17(20)21)9(16(3)15-5)11(19)14-13-10(18)7-4-22-6(2)12-7/h4H,1-3H3,(H,13,18)(H,14,19).
What are the key properties of N'-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2-methyl-1,3-thiazole-4-carbohydrazide?
N'-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2-methyl-1,3-thiazole-4-carbohydrazide has a molecular weight of 324.32 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2-methyl-1,3-thiazole-4-carbohydrazide is sourced from PubChem (CID 4636955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).