1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea

C12H16N6O4 — CID 71914826

IUPAC1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea
SMILESCC(C)c1cc(NC(=O)NCCn2cc([N+](=O)[O-])cn2)no1
InChIInChI=1S/C12H16N6O4/c1-8(2)10-5-11(16-22-10)15-12(19)13-3-4-17-7-9(6-14-17)18(20)21/h5-8H,3-4H2,1-2H3,(H2,13,15,16,19)
InChIKeyCSFSXRUNJJZNIH-UHFFFAOYSA-N
MW308.30 g/mol
LogP1.72
Rot. Bonds6

About 1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea

1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea (PubChem CID 71914826) has the molecular formula C12H16N6O4 and a molecular weight of 308.30 g/mol. Its IUPAC name is 1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea
PubChem CID71914826
Molecular FormulaC12H16N6O4
Molecular Weight308.30 g/mol
Exact Mass308.12
IUPAC Name1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea
SMILESCC(C)c1cc(NC(=O)NCCn2cc([N+](=O)[O-])cn2)no1
InChIInChI=1S/C12H16N6O4/c1-8(2)10-5-11(16-22-10)15-12(19)13-3-4-17-7-9(6-14-17)18(20)21/h5-8H,3-4H2,1-2H3,(H2,13,15,16,19)
InChIKeyCSFSXRUNJJZNIH-UHFFFAOYSA-N
XLogP1.72
TPSA128.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 51.72
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea (CID 71914826) is 1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea is CC(C)c1cc(NC(=O)NCCn2cc([N+](=O)[O-])cn2)no1.
What is the InChIKey of 1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea?
The InChIKey is CSFSXRUNJJZNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O4/c1-8(2)10-5-11(16-22-10)15-12(19)13-3-4-17-7-9(6-14-17)18(20)21/h5-8H,3-4H2,1-2H3,(H2,13,15,16,19).
What are the key properties of 1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea?
1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea has a molecular weight of 308.30 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 71914826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).