5-[(3-cyclopropyl-4-nitropyrazol-1-yl)methyl]-3-(1-methylpyrazol-4-yl)-1,2-oxazole

C14H14N6O3 — CID 99843049

IUPAC5-[(3-cyclopropyl-4-nitropyrazol-1-yl)methyl]-3-(1-methylpyrazol-4-yl)-1,2-oxazole
SMILESCn1cc(-c2cc(Cn3cc([N+](=O)[O-])c(C4CC4)n3)on2)cn1
InChIInChI=1S/C14H14N6O3/c1-18-6-10(5-15-18)12-4-11(23-17-12)7-19-8-13(20(21)22)14(16-19)9-2-3-9/h4-6,8-9H,2-3,7H2,1H3
InChIKeyCRFWSPRIOKVYDQ-UHFFFAOYSA-N
MW314.31 g/mol
LogP2.11
Rot. Bonds5

About 5-[(3-cyclopropyl-4-nitropyrazol-1-yl)methyl]-3-(1-methylpyrazol-4-yl)-1,2-oxazole

5-[(3-cyclopropyl-4-nitropyrazol-1-yl)methyl]-3-(1-methylpyrazol-4-yl)-1,2-oxazole (PubChem CID 99843049) has the molecular formula C14H14N6O3 and a molecular weight of 314.31 g/mol. Its IUPAC name is 5-[(3-cyclopropyl-4-nitropyrazol-1-yl)methyl]-3-(1-methylpyrazol-4-yl)-1,2-oxazole.

Molecular Properties

Compound Name5-[(3-cyclopropyl-4-nitropyrazol-1-yl)methyl]-3-(1-methylpyrazol-4-yl)-1,2-oxazole
PubChem CID99843049
Molecular FormulaC14H14N6O3
Molecular Weight314.31 g/mol
Exact Mass314.11
IUPAC Name5-[(3-cyclopropyl-4-nitropyrazol-1-yl)methyl]-3-(1-methylpyrazol-4-yl)-1,2-oxazole
SMILESCn1cc(-c2cc(Cn3cc([N+](=O)[O-])c(C4CC4)n3)on2)cn1
InChIInChI=1S/C14H14N6O3/c1-18-6-10(5-15-18)12-4-11(23-17-12)7-19-8-13(20(21)22)14(16-19)9-2-3-9/h4-6,8-9H,2-3,7H2,1H3
InChIKeyCRFWSPRIOKVYDQ-UHFFFAOYSA-N
XLogP2.11
TPSA104.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyclopropyl-4-nitropyrazol-1-yl)methyl]-3-(1-methylpyrazol-4-yl)-1,2-oxazole?
The IUPAC name of 5-[(3-cyclopropyl-4-nitropyrazol-1-yl)methyl]-3-(1-methylpyrazol-4-yl)-1,2-oxazole (CID 99843049) is 5-[(3-cyclopropyl-4-nitropyrazol-1-yl)methyl]-3-(1-methylpyrazol-4-yl)-1,2-oxazole.
What is the SMILES notation for 5-[(3-cyclopropyl-4-nitropyrazol-1-yl)methyl]-3-(1-methylpyrazol-4-yl)-1,2-oxazole?
The canonical SMILES for 5-[(3-cyclopropyl-4-nitropyrazol-1-yl)methyl]-3-(1-methylpyrazol-4-yl)-1,2-oxazole is Cn1cc(-c2cc(Cn3cc([N+](=O)[O-])c(C4CC4)n3)on2)cn1.
What is the InChIKey of 5-[(3-cyclopropyl-4-nitropyrazol-1-yl)methyl]-3-(1-methylpyrazol-4-yl)-1,2-oxazole?
The InChIKey is CRFWSPRIOKVYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O3/c1-18-6-10(5-15-18)12-4-11(23-17-12)7-19-8-13(20(21)22)14(16-19)9-2-3-9/h4-6,8-9H,2-3,7H2,1H3.
What are the key properties of 5-[(3-cyclopropyl-4-nitropyrazol-1-yl)methyl]-3-(1-methylpyrazol-4-yl)-1,2-oxazole?
5-[(3-cyclopropyl-4-nitropyrazol-1-yl)methyl]-3-(1-methylpyrazol-4-yl)-1,2-oxazole has a molecular weight of 314.31 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyclopropyl-4-nitropyrazol-1-yl)methyl]-3-(1-methylpyrazol-4-yl)-1,2-oxazole is sourced from PubChem (CID 99843049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).