N-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide

C11H10N4O3S — CID 25263438

IUPACN-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide
SMILESO=C(CS)Nc1cc(-c2ccc([N+](=O)[O-])cc2)[nH]n1
InChIInChI=1S/C11H10N4O3S/c16-11(6-19)12-10-5-9(13-14-10)7-1-3-8(4-2-7)15(17)18/h1-5,19H,6H2,(H2,12,13,14,16)
InChIKeyBBOUKZWQQYAVLA-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.85
Rot. Bonds4

About N-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide

N-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide (PubChem CID 25263438) has the molecular formula C11H10N4O3S and a molecular weight of 278.29 g/mol. Its IUPAC name is N-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide.

Molecular Properties

Compound NameN-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide
PubChem CID25263438
Molecular FormulaC11H10N4O3S
Molecular Weight278.29 g/mol
Exact Mass278.05
IUPAC NameN-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide
SMILESO=C(CS)Nc1cc(-c2ccc([N+](=O)[O-])cc2)[nH]n1
InChIInChI=1S/C11H10N4O3S/c16-11(6-19)12-10-5-9(13-14-10)7-1-3-8(4-2-7)15(17)18/h1-5,19H,6H2,(H2,12,13,14,16)
InChIKeyBBOUKZWQQYAVLA-UHFFFAOYSA-N
XLogP1.85
TPSA100.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide?
The IUPAC name of N-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide (CID 25263438) is N-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide.
What is the SMILES notation for N-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide?
The canonical SMILES for N-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide is O=C(CS)Nc1cc(-c2ccc([N+](=O)[O-])cc2)[nH]n1.
What is the InChIKey of N-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide?
The InChIKey is BBOUKZWQQYAVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S/c16-11(6-19)12-10-5-9(13-14-10)7-1-3-8(4-2-7)15(17)18/h1-5,19H,6H2,(H2,12,13,14,16).
What are the key properties of N-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide?
N-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide has a molecular weight of 278.29 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide is sourced from PubChem (CID 25263438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).