5-bromo-3-[1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine

C26H26BrFN6O3 — CID 164718522

IUPAC5-bromo-3-[1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
SMILESCc1cc(Cc2cn(CC3CC3)nc2C)n(-c2ccc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])n1
InChIInChI=1S/C26H26BrFN6O3/c1-15-8-22(9-19-14-32(31-16(19)2)13-18-4-5-18)33(30-15)24-7-6-21(28)11-23(24)17(3)37-25-10-20(27)12-29-26(25)34(35)36/h6-8,10-12,14,17-18H,4-5,9,13H2,1-3H3
InChIKeyIHCMZRMAWXTZAE-UHFFFAOYSA-N
MW569.44 g/mol
LogP6.03
Rot. Bonds9

About 5-bromo-3-[1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine

5-bromo-3-[1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (PubChem CID 164718522) has the molecular formula C26H26BrFN6O3 and a molecular weight of 569.44 g/mol. Its IUPAC name is 5-bromo-3-[1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine.

Molecular Properties

Compound Name5-bromo-3-[1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
PubChem CID164718522
Molecular FormulaC26H26BrFN6O3
Molecular Weight569.44 g/mol
Exact Mass568.12
IUPAC Name5-bromo-3-[1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
SMILESCc1cc(Cc2cn(CC3CC3)nc2C)n(-c2ccc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])n1
InChIInChI=1S/C26H26BrFN6O3/c1-15-8-22(9-19-14-32(31-16(19)2)13-18-4-5-18)33(30-15)24-7-6-21(28)11-23(24)17(3)37-25-10-20(27)12-29-26(25)34(35)36/h6-8,10-12,14,17-18H,4-5,9,13H2,1-3H3
InChIKeyIHCMZRMAWXTZAE-UHFFFAOYSA-N
XLogP6.03
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.44
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-3-[1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
The IUPAC name of 5-bromo-3-[1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (CID 164718522) is 5-bromo-3-[1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine.
What is the SMILES notation for 5-bromo-3-[1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
The canonical SMILES for 5-bromo-3-[1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine is Cc1cc(Cc2cn(CC3CC3)nc2C)n(-c2ccc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])n1.
What is the InChIKey of 5-bromo-3-[1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
The InChIKey is IHCMZRMAWXTZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrFN6O3/c1-15-8-22(9-19-14-32(31-16(19)2)13-18-4-5-18)33(30-15)24-7-6-21(28)11-23(24)17(3)37-25-10-20(27)12-29-26(25)34(35)36/h6-8,10-12,14,17-18H,4-5,9,13H2,1-3H3.
What are the key properties of 5-bromo-3-[1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
5-bromo-3-[1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine has a molecular weight of 569.44 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine is sourced from PubChem (CID 164718522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).