1-(3-ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-amine;2-[1-(3-ethoxycyclobutyl)-4-nitropyrazol-3-yl]-3-fluoropyridine

C28H32F2N8O4 — CID 161046981

IUPAC1-(3-ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-amine;2-[1-(3-ethoxycyclobutyl)-4-nitropyrazol-3-yl]-3-fluoropyridine
SMILESCCOC1CC(n2cc(N)c(-c3ncccc3F)n2)C1.CCOC1CC(n2cc([N+](=O)[O-])c(-c3ncccc3F)n2)C1
InChIInChI=1S/C14H15FN4O3.C14H17FN4O/c1-2-22-10-6-9(7-10)18-8-12(19(20)21)14(17-18)13-11(15)4-3-5-16-13;1-2-20-10-6-9(7-10)19-8-12(16)14(18-19)13-11(15)4-3-5-17-13/h3-5,8-10H,2,6-7H2,1H3;3-5,8-10H,2,6-7,16H2,1H3
InChIKeyUBPXQQMSAMGIQN-UHFFFAOYSA-N
MW582.61 g/mol
LogP5.14
Rot. Bonds9

About 1-(3-ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-amine;2-[1-(3-ethoxycyclobutyl)-4-nitropyrazol-3-yl]-3-fluoropyridine

1-(3-ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-amine;2-[1-(3-ethoxycyclobutyl)-4-nitropyrazol-3-yl]-3-fluoropyridine (PubChem CID 161046981) has the molecular formula C28H32F2N8O4 and a molecular weight of 582.61 g/mol. Its IUPAC name is 1-(3-ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-amine;2-[1-(3-ethoxycyclobutyl)-4-nitropyrazol-3-yl]-3-fluoropyridine.

Molecular Properties

Compound Name1-(3-ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-amine;2-[1-(3-ethoxycyclobutyl)-4-nitropyrazol-3-yl]-3-fluoropyridine
PubChem CID161046981
Molecular FormulaC28H32F2N8O4
Molecular Weight582.61 g/mol
Exact Mass582.25
IUPAC Name1-(3-ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-amine;2-[1-(3-ethoxycyclobutyl)-4-nitropyrazol-3-yl]-3-fluoropyridine
SMILESCCOC1CC(n2cc(N)c(-c3ncccc3F)n2)C1.CCOC1CC(n2cc([N+](=O)[O-])c(-c3ncccc3F)n2)C1
InChIInChI=1S/C14H15FN4O3.C14H17FN4O/c1-2-22-10-6-9(7-10)18-8-12(19(20)21)14(17-18)13-11(15)4-3-5-16-13;1-2-20-10-6-9(7-10)19-8-12(16)14(18-19)13-11(15)4-3-5-17-13/h3-5,8-10H,2,6-7H2,1H3;3-5,8-10H,2,6-7,16H2,1H3
InChIKeyUBPXQQMSAMGIQN-UHFFFAOYSA-N
XLogP5.14
TPSA149.04 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500582.61
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-(3-ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-amine;2-[1-(3-ethoxycyclobutyl)-4-nitropyrazol-3-yl]-3-fluoropyridine?
The IUPAC name of 1-(3-ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-amine;2-[1-(3-ethoxycyclobutyl)-4-nitropyrazol-3-yl]-3-fluoropyridine (CID 161046981) is 1-(3-ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-amine;2-[1-(3-ethoxycyclobutyl)-4-nitropyrazol-3-yl]-3-fluoropyridine.
What is the SMILES notation for 1-(3-ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-amine;2-[1-(3-ethoxycyclobutyl)-4-nitropyrazol-3-yl]-3-fluoropyridine?
The canonical SMILES for 1-(3-ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-amine;2-[1-(3-ethoxycyclobutyl)-4-nitropyrazol-3-yl]-3-fluoropyridine is CCOC1CC(n2cc(N)c(-c3ncccc3F)n2)C1.CCOC1CC(n2cc([N+](=O)[O-])c(-c3ncccc3F)n2)C1.
What is the InChIKey of 1-(3-ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-amine;2-[1-(3-ethoxycyclobutyl)-4-nitropyrazol-3-yl]-3-fluoropyridine?
The InChIKey is UBPXQQMSAMGIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O3.C14H17FN4O/c1-2-22-10-6-9(7-10)18-8-12(19(20)21)14(17-18)13-11(15)4-3-5-16-13;1-2-20-10-6-9(7-10)19-8-12(16)14(18-19)13-11(15)4-3-5-17-13/h3-5,8-10H,2,6-7H2,1H3;3-5,8-10H,2,6-7,16H2,1H3.
What are the key properties of 1-(3-ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-amine;2-[1-(3-ethoxycyclobutyl)-4-nitropyrazol-3-yl]-3-fluoropyridine?
1-(3-ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-amine;2-[1-(3-ethoxycyclobutyl)-4-nitropyrazol-3-yl]-3-fluoropyridine has a molecular weight of 582.61 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-amine;2-[1-(3-ethoxycyclobutyl)-4-nitropyrazol-3-yl]-3-fluoropyridine is sourced from PubChem (CID 161046981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).