2-(3-nitropyrazol-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide

C17H15N5O3S — CID 47045980

IUPAC2-(3-nitropyrazol-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)Cn1ccc([N+](=O)[O-])n1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C17H15N5O3S/c1-2-9-21(16(23)11-20-10-8-15(19-20)22(24)25)17-18-14(12-26-17)13-6-4-3-5-7-13/h2-8,10,12H,1,9,11H2
InChIKeyQIBSZLLXIZMCMB-UHFFFAOYSA-N
MW369.41 g/mol
LogP3.13
Rot. Bonds7

About 2-(3-nitropyrazol-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide

2-(3-nitropyrazol-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide (PubChem CID 47045980) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is 2-(3-nitropyrazol-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-(3-nitropyrazol-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
PubChem CID47045980
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC Name2-(3-nitropyrazol-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)Cn1ccc([N+](=O)[O-])n1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C17H15N5O3S/c1-2-9-21(16(23)11-20-10-8-15(19-20)22(24)25)17-18-14(12-26-17)13-6-4-3-5-7-13/h2-8,10,12H,1,9,11H2
InChIKeyQIBSZLLXIZMCMB-UHFFFAOYSA-N
XLogP3.13
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 2675968
2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 31955898
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 4828424
4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 2675971
2-(2-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 8840087
2-(4-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 2675972
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 3-hydroxybenzoate
CID 7483824
methyl 3-nitro-5-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]benzoate
CID 26212430
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 4851515
2-(1-phenylpyrazol-4-yl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 31842307
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 17498856
3-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpropanamide
CID 55340540

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitropyrazol-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide?
The IUPAC name of 2-(3-nitropyrazol-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide (CID 47045980) is 2-(3-nitropyrazol-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide.
What is the SMILES notation for 2-(3-nitropyrazol-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide?
The canonical SMILES for 2-(3-nitropyrazol-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide is C=CCN(C(=O)Cn1ccc([N+](=O)[O-])n1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 2-(3-nitropyrazol-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide?
The InChIKey is QIBSZLLXIZMCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S/c1-2-9-21(16(23)11-20-10-8-15(19-20)22(24)25)17-18-14(12-26-17)13-6-4-3-5-7-13/h2-8,10,12H,1,9,11H2.
What are the key properties of 2-(3-nitropyrazol-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide?
2-(3-nitropyrazol-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide has a molecular weight of 369.41 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitropyrazol-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide is sourced from PubChem (CID 47045980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).