(4,4-difluoropiperidin-1-yl)-(1-methyl-5-nitropyrazol-3-yl)methanone

C10H12F2N4O3 — CID 145428054

IUPAC(4,4-difluoropiperidin-1-yl)-(1-methyl-5-nitropyrazol-3-yl)methanone
SMILESCn1nc(C(=O)N2CCC(F)(F)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12F2N4O3/c1-14-8(16(18)19)6-7(13-14)9(17)15-4-2-10(11,12)3-5-15/h6H,2-5H2,1H3
InChIKeyUJMOEDNPRLWZLQ-UHFFFAOYSA-N
MW274.23 g/mol
LogP1.20
Rot. Bonds2

About (4,4-difluoropiperidin-1-yl)-(1-methyl-5-nitropyrazol-3-yl)methanone

(4,4-difluoropiperidin-1-yl)-(1-methyl-5-nitropyrazol-3-yl)methanone (PubChem CID 145428054) has the molecular formula C10H12F2N4O3 and a molecular weight of 274.23 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-(1-methyl-5-nitropyrazol-3-yl)methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-(1-methyl-5-nitropyrazol-3-yl)methanone
PubChem CID145428054
Molecular FormulaC10H12F2N4O3
Molecular Weight274.23 g/mol
Exact Mass274.09
IUPAC Name(4,4-difluoropiperidin-1-yl)-(1-methyl-5-nitropyrazol-3-yl)methanone
SMILESCn1nc(C(=O)N2CCC(F)(F)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12F2N4O3/c1-14-8(16(18)19)6-7(13-14)9(17)15-4-2-10(11,12)3-5-15/h6H,2-5H2,1H3
InChIKeyUJMOEDNPRLWZLQ-UHFFFAOYSA-N
XLogP1.20
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 51.20
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 (4,4-difluoropiperidin-1-yl)-(1-methyl-5-nitropyrazol-3-yl)methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-(1-methyl-5-nitropyrazol-3-yl)methanone (CID 145428054) is (4,4-difluoropiperidin-1-yl)-(1-methyl-5-nitropyrazol-3-yl)methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-(1-methyl-5-nitropyrazol-3-yl)methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-(1-methyl-5-nitropyrazol-3-yl)methanone is Cn1nc(C(=O)N2CCC(F)(F)CC2)cc1[N+](=O)[O-].
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-(1-methyl-5-nitropyrazol-3-yl)methanone?
The InChIKey is UJMOEDNPRLWZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N4O3/c1-14-8(16(18)19)6-7(13-14)9(17)15-4-2-10(11,12)3-5-15/h6H,2-5H2,1H3.
What are the key properties of (4,4-difluoropiperidin-1-yl)-(1-methyl-5-nitropyrazol-3-yl)methanone?
(4,4-difluoropiperidin-1-yl)-(1-methyl-5-nitropyrazol-3-yl)methanone has a molecular weight of 274.23 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-(1-methyl-5-nitropyrazol-3-yl)methanone is sourced from PubChem (CID 145428054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).