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

C25H23BrClFN6O3 — CID 164718563

IUPAC5-bromo-3-[(1R)-1-[2-[4-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
SMILESC[C@@H](Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-c1nn(C)cc1Cc1cn(CC2CC2)nc1Cl
InChIInChI=1S/C25H23BrClFN6O3/c1-14(37-22-8-18(26)10-29-25(22)34(35)36)21-9-19(28)5-6-20(21)23-16(12-32(2)30-23)7-17-13-33(31-24(17)27)11-15-3-4-15/h5-6,8-10,12-15H,3-4,7,11H2,1-2H3/t14-/m1/s1
InChIKeyMSIOTYMINZAYRJ-CQSZACIVSA-N
MW589.85 g/mol
LogP6.28
Rot. Bonds9

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

5-bromo-3-[(1R)-1-[2-[4-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (PubChem CID 164718563) has the molecular formula C25H23BrClFN6O3 and a molecular weight of 589.85 g/mol. Its IUPAC name is 5-bromo-3-[(1R)-1-[2-[4-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine.

Molecular Properties

Compound Name5-bromo-3-[(1R)-1-[2-[4-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
PubChem CID164718563
Molecular FormulaC25H23BrClFN6O3
Molecular Weight589.85 g/mol
Exact Mass588.07
IUPAC Name5-bromo-3-[(1R)-1-[2-[4-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
SMILESC[C@@H](Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-c1nn(C)cc1Cc1cn(CC2CC2)nc1Cl
InChIInChI=1S/C25H23BrClFN6O3/c1-14(37-22-8-18(26)10-29-25(22)34(35)36)21-9-19(28)5-6-20(21)23-16(12-32(2)30-23)7-17-13-33(31-24(17)27)11-15-3-4-15/h5-6,8-10,12-15H,3-4,7,11H2,1-2H3/t14-/m1/s1
InChIKeyMSIOTYMINZAYRJ-CQSZACIVSA-N
XLogP6.28
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.85
LogP ≤ 56.28
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-[(1R)-1-[2-[4-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
The IUPAC name of 5-bromo-3-[(1R)-1-[2-[4-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (CID 164718563) is 5-bromo-3-[(1R)-1-[2-[4-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine.
What is the SMILES notation for 5-bromo-3-[(1R)-1-[2-[4-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
The canonical SMILES for 5-bromo-3-[(1R)-1-[2-[4-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine is C[C@@H](Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-c1nn(C)cc1Cc1cn(CC2CC2)nc1Cl.
What is the InChIKey of 5-bromo-3-[(1R)-1-[2-[4-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
The InChIKey is MSIOTYMINZAYRJ-CQSZACIVSA-N. The full InChI is InChI=1S/C25H23BrClFN6O3/c1-14(37-22-8-18(26)10-29-25(22)34(35)36)21-9-19(28)5-6-20(21)23-16(12-32(2)30-23)7-17-13-33(31-24(17)27)11-15-3-4-15/h5-6,8-10,12-15H,3-4,7,11H2,1-2H3/t14-/m1/s1.
What are the key properties of 5-bromo-3-[(1R)-1-[2-[4-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
5-bromo-3-[(1R)-1-[2-[4-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine has a molecular weight of 589.85 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(1R)-1-[2-[4-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine is sourced from PubChem (CID 164718563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).