N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

C14H13N5O4S — CID 5080991

IUPACN-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCc1nc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)sc1C
InChIInChI=1S/C14H13N5O4S/c1-8-9(2)24-14(16-8)17-13(20)12-4-3-11(23-12)7-18-6-10(5-15-18)19(21)22/h3-6H,7H2,1-2H3,(H,16,17,20)
InChIKeyILIBGORPQPXWRH-UHFFFAOYSA-N
MW347.36 g/mol
LogP2.76
Rot. Bonds5

About N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (PubChem CID 5080991) has the molecular formula C14H13N5O4S and a molecular weight of 347.36 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
PubChem CID5080991
Molecular FormulaC14H13N5O4S
Molecular Weight347.36 g/mol
Exact Mass347.07
IUPAC NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCc1nc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)sc1C
InChIInChI=1S/C14H13N5O4S/c1-8-9(2)24-14(16-8)17-13(20)12-4-3-11(23-12)7-18-6-10(5-15-18)19(21)22/h3-6H,7H2,1-2H3,(H,16,17,20)
InChIKeyILIBGORPQPXWRH-UHFFFAOYSA-N
XLogP2.76
TPSA116.09 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 ≤ 52.76
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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Related Compounds

N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19465525
N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460858
diethyl 3-methyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19459130
N-(3-methoxy-5-nitrophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19459182
N-[1-(ethoxymethyl)pyrazol-4-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460961
N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460970
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19459210
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19459133
N-(2-benzoylphenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 3404959
[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanol
CID 66928816
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460936
N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19462971

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (CID 5080991) is N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is Cc1nc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)sc1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The InChIKey is ILIBGORPQPXWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O4S/c1-8-9(2)24-14(16-8)17-13(20)12-4-3-11(23-12)7-18-6-10(5-15-18)19(21)22/h3-6H,7H2,1-2H3,(H,16,17,20).
What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide has a molecular weight of 347.36 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 5080991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).