N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide

C17H17N5O3S — CID 998879

IUPACN-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCc1ccc(-c2nc(NC(=O)c3nn(C)cc3[N+](=O)[O-])sc2C)cc1C
InChIInChI=1S/C17H17N5O3S/c1-9-5-6-12(7-10(9)2)14-11(3)26-17(18-14)19-16(23)15-13(22(24)25)8-21(4)20-15/h5-8H,1-4H3,(H,18,19,23)
InChIKeySSVYZBWWFLPCPS-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.63
Rot. Bonds4

About N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide

N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 998879) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID998879
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC NameN-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCc1ccc(-c2nc(NC(=O)c3nn(C)cc3[N+](=O)[O-])sc2C)cc1C
InChIInChI=1S/C17H17N5O3S/c1-9-5-6-12(7-10(9)2)14-11(3)26-17(18-14)19-16(23)15-13(22(24)25)8-21(4)20-15/h5-8H,1-4H3,(H,18,19,23)
InChIKeySSVYZBWWFLPCPS-UHFFFAOYSA-N
XLogP3.63
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.63
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

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
2-[(4-nitro-1H-pyrazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide
CID 4867003
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 155524177
1-ethyl-N-(7-methyl-1,3-benzothiazol-2-yl)-4-nitropyrazole-5-carboxamide
CID 1084299
1-methyl-N-{4-[4-(propan-2-yl)phenyl]-1,3-thiazol-2-yl}-1H-pyrazole-5-carboxamide
CID 25284521
1-[(3-methylphenyl)methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide
CID 90448743
1-(3-nitrophenyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide
CID 90448775
N-(4,5-diphenylthiazol-2-yl)-1-ethyl-1H-pyrazole-3-carboxamide
CID 17143641
N-(5-acetyl-4-phenylthiazol-2-yl)-1-methyl-1H-pyrazole-5-carboxamide
CID 25284518

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide (CID 998879) is N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide is Cc1ccc(-c2nc(NC(=O)c3nn(C)cc3[N+](=O)[O-])sc2C)cc1C.
What is the InChIKey of N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is SSVYZBWWFLPCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-9-5-6-12(7-10(9)2)14-11(3)26-17(18-14)19-16(23)15-13(22(24)25)8-21(4)20-15/h5-8H,1-4H3,(H,18,19,23).
What are the key properties of N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide?
N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 371.42 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 998879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).