3-cyclopropyloxy-1-(1,1-difluoropropan-2-yl)-4-nitropyrazole

C9H11F2N3O3 — CID 166513288

IUPAC3-cyclopropyloxy-1-(1,1-difluoropropan-2-yl)-4-nitropyrazole
SMILESCC(C(F)F)n1cc([N+](=O)[O-])c(OC2CC2)n1
InChIInChI=1S/C9H11F2N3O3/c1-5(8(10)11)13-4-7(14(15)16)9(12-13)17-6-2-3-6/h4-6,8H,2-3H2,1H3
InChIKeyPGCJQOCRNXVNCF-UHFFFAOYSA-N
MW247.20 g/mol
LogP2.16
Rot. Bonds5

About 3-cyclopropyloxy-1-(1,1-difluoropropan-2-yl)-4-nitropyrazole

3-cyclopropyloxy-1-(1,1-difluoropropan-2-yl)-4-nitropyrazole (PubChem CID 166513288) has the molecular formula C9H11F2N3O3 and a molecular weight of 247.20 g/mol. Its IUPAC name is 3-cyclopropyloxy-1-(1,1-difluoropropan-2-yl)-4-nitropyrazole.

Molecular Properties

Compound Name3-cyclopropyloxy-1-(1,1-difluoropropan-2-yl)-4-nitropyrazole
PubChem CID166513288
Molecular FormulaC9H11F2N3O3
Molecular Weight247.20 g/mol
Exact Mass247.08
IUPAC Name3-cyclopropyloxy-1-(1,1-difluoropropan-2-yl)-4-nitropyrazole
SMILESCC(C(F)F)n1cc([N+](=O)[O-])c(OC2CC2)n1
InChIInChI=1S/C9H11F2N3O3/c1-5(8(10)11)13-4-7(14(15)16)9(12-13)17-6-2-3-6/h4-6,8H,2-3H2,1H3
InChIKeyPGCJQOCRNXVNCF-UHFFFAOYSA-N
XLogP2.16
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 52.16
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyloxy-1-(1,1-difluoropropan-2-yl)-4-nitropyrazole?
The IUPAC name of 3-cyclopropyloxy-1-(1,1-difluoropropan-2-yl)-4-nitropyrazole (CID 166513288) is 3-cyclopropyloxy-1-(1,1-difluoropropan-2-yl)-4-nitropyrazole.
What is the SMILES notation for 3-cyclopropyloxy-1-(1,1-difluoropropan-2-yl)-4-nitropyrazole?
The canonical SMILES for 3-cyclopropyloxy-1-(1,1-difluoropropan-2-yl)-4-nitropyrazole is CC(C(F)F)n1cc([N+](=O)[O-])c(OC2CC2)n1.
What is the InChIKey of 3-cyclopropyloxy-1-(1,1-difluoropropan-2-yl)-4-nitropyrazole?
The InChIKey is PGCJQOCRNXVNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O3/c1-5(8(10)11)13-4-7(14(15)16)9(12-13)17-6-2-3-6/h4-6,8H,2-3H2,1H3.
What are the key properties of 3-cyclopropyloxy-1-(1,1-difluoropropan-2-yl)-4-nitropyrazole?
3-cyclopropyloxy-1-(1,1-difluoropropan-2-yl)-4-nitropyrazole has a molecular weight of 247.20 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyloxy-1-(1,1-difluoropropan-2-yl)-4-nitropyrazole is sourced from PubChem (CID 166513288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).