(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol

C22H18Br2F2N6O4 — CID 164718583

IUPAC(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol
SMILESCCn1ncc(C(O)c2c(F)cnn2-c2ccc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])c1Br
InChIInChI=1S/C22H18Br2F2N6O4/c1-3-30-21(24)15(9-28-30)20(33)19-16(26)10-29-31(19)17-5-4-13(25)7-14(17)11(2)36-18-6-12(23)8-27-22(18)32(34)35/h4-11,20,33H,3H2,1-2H3
InChIKeyULOKTADKSHIYEE-UHFFFAOYSA-N
MW628.23 g/mol
LogP5.42
Rot. Bonds8

About (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol

(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol (PubChem CID 164718583) has the molecular formula C22H18Br2F2N6O4 and a molecular weight of 628.23 g/mol. Its IUPAC name is (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol.

Molecular Properties

Compound Name(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol
PubChem CID164718583
Molecular FormulaC22H18Br2F2N6O4
Molecular Weight628.23 g/mol
Exact Mass625.97
IUPAC Name(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol
SMILESCCn1ncc(C(O)c2c(F)cnn2-c2ccc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])c1Br
InChIInChI=1S/C22H18Br2F2N6O4/c1-3-30-21(24)15(9-28-30)20(33)19-16(26)10-29-31(19)17-5-4-13(25)7-14(17)11(2)36-18-6-12(23)8-27-22(18)32(34)35/h4-11,20,33H,3H2,1-2H3
InChIKeyULOKTADKSHIYEE-UHFFFAOYSA-N
XLogP5.42
TPSA121.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.23
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-bromo-1-ethylpyrazol-4-yl)-[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol?
The IUPAC name of (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol (CID 164718583) is (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol.
What is the SMILES notation for (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol?
The canonical SMILES for (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol is CCn1ncc(C(O)c2c(F)cnn2-c2ccc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])c1Br.
What is the InChIKey of (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol?
The InChIKey is ULOKTADKSHIYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Br2F2N6O4/c1-3-30-21(24)15(9-28-30)20(33)19-16(26)10-29-31(19)17-5-4-13(25)7-14(17)11(2)36-18-6-12(23)8-27-22(18)32(34)35/h4-11,20,33H,3H2,1-2H3.
What are the key properties of (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol?
(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol has a molecular weight of 628.23 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol is sourced from PubChem (CID 164718583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).