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

C18H19N5O3S — CID 999515

IUPACN-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2nc(-c3ccc(C)c(C)c3)c(C)s2)n1
InChIInChI=1S/C18H19N5O3S/c1-5-22-9-14(23(25)26)16(21-22)17(24)20-18-19-15(12(4)27-18)13-7-6-10(2)11(3)8-13/h6-9H,5H2,1-4H3,(H,19,20,24)
InChIKeyIFVIGNROMGMRCE-UHFFFAOYSA-N
MW385.45 g/mol
LogP4.11
Rot. Bonds5

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

N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-ethyl-4-nitropyrazole-3-carboxamide (PubChem CID 999515) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-ethyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
PubChem CID999515
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC NameN-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2nc(-c3ccc(C)c(C)c3)c(C)s2)n1
InChIInChI=1S/C18H19N5O3S/c1-5-22-9-14(23(25)26)16(21-22)17(24)20-18-19-15(12(4)27-18)13-7-6-10(2)11(3)8-13/h6-9H,5H2,1-4H3,(H,19,20,24)
InChIKeyIFVIGNROMGMRCE-UHFFFAOYSA-N
XLogP4.11
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 54.11
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-(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
N-[5-[2-[4-(4-tert-butylphenyl)triazol-1-yl]acetyl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 53299907
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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-ethyl-4-nitropyrazole-3-carboxamide (CID 999515) is N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-ethyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-ethyl-4-nitropyrazole-3-carboxamide is CCn1cc([N+](=O)[O-])c(C(=O)Nc2nc(-c3ccc(C)c(C)c3)c(C)s2)n1.
What is the InChIKey of N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is IFVIGNROMGMRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-5-22-9-14(23(25)26)16(21-22)17(24)20-18-19-15(12(4)27-18)13-7-6-10(2)11(3)8-13/h6-9H,5H2,1-4H3,(H,19,20,24).
What are the key properties of N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-ethyl-4-nitropyrazole-3-carboxamide?
N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-ethyl-4-nitropyrazole-3-carboxamide has a molecular weight of 385.45 g/mol, XLogP of 4.11, 5 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-ethyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 999515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).