N-[1-(4-tert-butylphenyl)ethyl]-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide

C21H24N4O3S — CID 19496722

IUPACN-[1-(4-tert-butylphenyl)ethyl]-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
SMILESCC(NC(=O)c1cc(Cn2ccc([N+](=O)[O-])n2)cs1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H24N4O3S/c1-14(16-5-7-17(8-6-16)21(2,3)4)22-20(26)18-11-15(13-29-18)12-24-10-9-19(23-24)25(27)28/h5-11,13-14H,12H2,1-4H3,(H,22,26)
InChIKeyHWBFHGUJJXYQLY-UHFFFAOYSA-N
MW412.52 g/mol
LogP4.69
Rot. Bonds6

About N-[1-(4-tert-butylphenyl)ethyl]-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide

N-[1-(4-tert-butylphenyl)ethyl]-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide (PubChem CID 19496722) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenyl)ethyl]-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenyl)ethyl]-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
PubChem CID19496722
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-[1-(4-tert-butylphenyl)ethyl]-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
SMILESCC(NC(=O)c1cc(Cn2ccc([N+](=O)[O-])n2)cs1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H24N4O3S/c1-14(16-5-7-17(8-6-16)21(2,3)4)22-20(26)18-11-15(13-29-18)12-24-10-9-19(23-24)25(27)28/h5-11,13-14H,12H2,1-4H3,(H,22,26)
InChIKeyHWBFHGUJJXYQLY-UHFFFAOYSA-N
XLogP4.69
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[(3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]thiophene-2-carboxamide
CID 19496745
N-(3,5-dichloro-2-pyridinyl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19496683
N-[1-(2,4-dimethylphenyl)ethyl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19496619
N-(4-methyl-1,3-benzothiazol-2-yl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19496708
4-[(3-nitropyrazol-1-yl)methyl]benzohydrazide
CID 843247
N-[1-(4-tert-butylphenyl)ethyl]-4-[(3-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19493248
N-[1-(4-tert-butylphenyl)ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 4748327
N-(4-methyl-2-nitrophenyl)-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496798
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496740
2-(3-nitropyrazol-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]acetamide
CID 55847698
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496737
N-[(1R)-1-(4-tert-butylphenyl)ethyl]-5-ethylthiophene-3-carboxamide
CID 51852817

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide (CID 19496722) is N-[1-(4-tert-butylphenyl)ethyl]-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(4-tert-butylphenyl)ethyl]-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(4-tert-butylphenyl)ethyl]-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide is CC(NC(=O)c1cc(Cn2ccc([N+](=O)[O-])n2)cs1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[1-(4-tert-butylphenyl)ethyl]-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?
The InChIKey is HWBFHGUJJXYQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-14(16-5-7-17(8-6-16)21(2,3)4)22-20(26)18-11-15(13-29-18)12-24-10-9-19(23-24)25(27)28/h5-11,13-14H,12H2,1-4H3,(H,22,26).
What are the key properties of N-[1-(4-tert-butylphenyl)ethyl]-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?
N-[1-(4-tert-butylphenyl)ethyl]-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide has a molecular weight of 412.52 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylphenyl)ethyl]-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19496722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).