3-cyclohexyl-4-nitro-1-propylpyrazole

C12H19N3O2 — CID 141040903

IUPAC3-cyclohexyl-4-nitro-1-propylpyrazole
SMILESCCCn1cc([N+](=O)[O-])c(C2CCCCC2)n1
InChIInChI=1S/C12H19N3O2/c1-2-8-14-9-11(15(16)17)12(13-14)10-6-4-3-5-7-10/h9-10H,2-8H2,1H3
InChIKeyMYKJTLAZHMNTDP-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.25
Rot. Bonds4

About 3-cyclohexyl-4-nitro-1-propylpyrazole

3-cyclohexyl-4-nitro-1-propylpyrazole (PubChem CID 141040903) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-cyclohexyl-4-nitro-1-propylpyrazole.

Molecular Properties

Compound Name3-cyclohexyl-4-nitro-1-propylpyrazole
PubChem CID141040903
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name3-cyclohexyl-4-nitro-1-propylpyrazole
SMILESCCCn1cc([N+](=O)[O-])c(C2CCCCC2)n1
InChIInChI=1S/C12H19N3O2/c1-2-8-14-9-11(15(16)17)12(13-14)10-6-4-3-5-7-10/h9-10H,2-8H2,1H3
InChIKeyMYKJTLAZHMNTDP-UHFFFAOYSA-N
XLogP3.25
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-cyclohexyl-4-nitro-1-propylpyrazole?
The IUPAC name of 3-cyclohexyl-4-nitro-1-propylpyrazole (CID 141040903) is 3-cyclohexyl-4-nitro-1-propylpyrazole.
What is the SMILES notation for 3-cyclohexyl-4-nitro-1-propylpyrazole?
The canonical SMILES for 3-cyclohexyl-4-nitro-1-propylpyrazole is CCCn1cc([N+](=O)[O-])c(C2CCCCC2)n1.
What is the InChIKey of 3-cyclohexyl-4-nitro-1-propylpyrazole?
The InChIKey is MYKJTLAZHMNTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-2-8-14-9-11(15(16)17)12(13-14)10-6-4-3-5-7-10/h9-10H,2-8H2,1H3.
What are the key properties of 3-cyclohexyl-4-nitro-1-propylpyrazole?
3-cyclohexyl-4-nitro-1-propylpyrazole has a molecular weight of 237.30 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-nitro-1-propylpyrazole is sourced from PubChem (CID 141040903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).